REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2chm_1_A DATA FIRST_RESID 537 DATA SEQUENCE TRELQSLAAA VVPSAQTLKI TDFSFSDFEL SDLETALCTI RMFTDLNLVQ DATA SEQUENCE NFQMKHEVLC RWILSVKKNY RKNVAYHNWR HAFNTAQCMF AALKAGKIQN DATA SEQUENCE KLTDLEILAL LIAALSHDLD HPGVSNQFLI NTNSELALMY NDESLEHHHF DATA SEQUENCE DQCLMILNSP GNQILSGLSI EEYKTTLKII KQAILATDLA LYIKRRGEFF DATA SEQUENCE ELIRKNQFNL EDPHEKELFL AMLMTACDLS AITKPWPIQQ RIAELVATEF DATA SEQUENCE FDQGDRERKE LNIEPTDLMN REKKNKIPSM QVGFIDAICL QLYEALTHVS DATA SEQUENCE EDCFPLLDGC RKNRQKWQAL AE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 537 T HA 0.000 nan 4.350 nan 0.000 0.228 537 T C 0.000 174.674 174.700 -0.044 0.000 1.109 537 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 537 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 538 R N 0.432 120.911 120.500 -0.036 0.000 1.196 538 R HA -0.297 4.067 4.340 0.040 0.000 0.018 538 R C 1.747 178.023 176.300 -0.039 0.000 0.961 538 R CA 1.927 58.007 56.100 -0.033 0.000 1.985 538 R CB -2.087 28.193 30.300 -0.033 0.000 0.134 538 R HN 0.844 nan 8.270 nan 0.000 0.731 539 E N 1.094 121.264 120.200 -0.051 0.000 2.160 539 E HA -0.197 4.177 4.350 0.040 0.000 0.195 539 E C 1.843 178.407 176.600 -0.062 0.000 0.991 539 E CA 1.641 58.005 56.400 -0.061 0.000 0.810 539 E CB -0.041 29.610 29.700 -0.082 0.000 0.742 539 E HN 0.304 nan 8.360 nan 0.000 0.466 540 L N 1.131 122.318 121.223 -0.061 0.000 2.056 540 L HA -0.180 4.184 4.340 0.040 0.000 0.207 540 L C 2.152 178.999 176.870 -0.038 0.000 1.078 540 L CA 1.781 56.585 54.840 -0.059 0.000 0.749 540 L CB -0.434 41.591 42.059 -0.057 0.000 0.901 540 L HN 0.142 nan 8.230 nan 0.000 0.433 541 Q N -1.044 118.739 119.800 -0.027 0.000 2.084 541 Q HA -0.163 4.201 4.340 0.040 0.000 0.202 541 Q C 2.207 178.204 176.000 -0.005 0.000 0.978 541 Q CA 1.817 57.613 55.803 -0.012 0.000 0.844 541 Q CB -0.234 28.497 28.738 -0.011 0.000 0.898 541 Q HN 0.529 nan 8.270 nan 0.000 0.426 542 S N 1.068 116.760 115.700 -0.014 0.000 2.355 542 S HA -0.124 4.370 4.470 0.040 0.000 0.222 542 S C 1.841 176.442 174.600 0.001 0.000 1.031 542 S CA 0.907 59.102 58.200 -0.008 0.000 0.993 542 S CB -0.242 62.947 63.200 -0.019 0.000 0.859 542 S HN 0.238 nan 8.310 nan 0.000 0.453 543 L N 2.060 123.275 121.223 -0.013 0.000 2.017 543 L HA 0.046 4.410 4.340 0.040 0.000 0.208 543 L C 2.319 179.209 176.870 0.034 0.000 1.073 543 L CA 2.004 56.840 54.840 -0.007 0.000 0.745 543 L CB -1.077 40.953 42.059 -0.048 0.000 0.894 543 L HN 0.240 nan 8.230 nan 0.000 0.432 544 A N -0.747 122.086 122.820 0.022 0.000 2.019 544 A HA 0.021 4.365 4.320 0.040 0.000 0.219 544 A C 2.291 179.988 177.584 0.189 0.000 1.164 544 A CA 1.482 53.578 52.037 0.098 0.000 0.644 544 A CB -0.934 18.091 19.000 0.041 0.000 0.805 544 A HN 0.571 nan 8.150 nan 0.000 0.449 545 A N -0.809 122.067 122.820 0.093 0.000 2.178 545 A HA 0.605 4.949 4.320 0.040 0.000 0.211 545 A C 1.339 178.954 177.584 0.052 0.000 1.157 545 A CA 0.698 52.773 52.037 0.062 0.000 0.780 545 A CB -0.592 18.428 19.000 0.032 0.000 0.828 545 A HN 0.874 nan 8.150 nan 0.000 0.476 546 A N -0.126 122.733 122.820 0.066 0.000 2.371 546 A HA 0.511 4.855 4.320 0.040 0.000 0.257 546 A C 0.122 177.736 177.584 0.051 0.000 1.089 546 A CA -0.208 51.858 52.037 0.050 0.000 0.794 546 A CB 0.225 19.252 19.000 0.046 0.000 1.029 546 A HN 0.328 nan 8.150 nan 0.000 0.488 547 V N 2.860 122.791 119.914 0.029 0.000 2.530 547 V HA 0.144 4.288 4.120 0.040 0.000 0.282 547 V C 0.237 176.353 176.094 0.037 0.000 1.048 547 V CA -0.265 62.046 62.300 0.019 0.000 0.997 547 V CB 1.273 33.102 31.823 0.010 0.000 0.987 547 V HN 0.565 nan 8.190 nan 0.000 0.477 548 V N 8.433 128.373 119.914 0.044 0.000 2.405 548 V HA 0.195 4.339 4.120 0.040 0.000 0.264 548 V C -1.772 174.350 176.094 0.047 0.000 1.048 548 V CA -1.298 61.039 62.300 0.062 0.000 0.966 548 V CB 0.599 32.475 31.823 0.088 0.000 1.015 548 V HN 0.813 nan 8.190 nan 0.000 0.477 549 P HA 0.137 nan 4.420 nan 0.000 0.270 549 P C 0.119 177.444 177.300 0.042 0.000 1.223 549 P CA -0.102 63.024 63.100 0.042 0.000 0.785 549 P CB 0.361 32.089 31.700 0.046 0.000 0.923 550 S N 0.502 116.226 115.700 0.041 0.000 2.589 550 S HA 0.286 4.780 4.470 0.040 0.000 0.265 550 S C 1.366 175.991 174.600 0.042 0.000 1.342 550 S CA 0.008 58.234 58.200 0.043 0.000 1.005 550 S CB 0.482 63.709 63.200 0.044 0.000 0.909 550 S HN 0.493 nan 8.310 nan 0.000 0.555 551 A N 0.758 123.606 122.820 0.047 0.000 1.933 551 A HA -0.137 4.207 4.320 0.040 0.000 0.218 551 A C 2.313 179.934 177.584 0.062 0.000 1.175 551 A CA 1.706 53.766 52.037 0.038 0.000 0.628 551 A CB -1.152 17.919 19.000 0.117 0.000 0.814 551 A HN 0.978 nan 8.150 nan 0.000 0.444 552 Q N -0.681 119.159 119.800 0.067 0.000 2.061 552 Q HA -0.180 4.184 4.340 0.040 0.000 0.204 552 Q C 2.015 178.055 176.000 0.065 0.000 0.984 552 Q CA 2.264 58.105 55.803 0.065 0.000 0.846 552 Q CB -0.362 28.408 28.738 0.053 0.000 0.902 552 Q HN 0.568 nan 8.270 nan 0.000 0.421 553 T N 1.548 116.136 114.554 0.058 0.000 2.746 553 T HA -0.102 4.272 4.350 0.040 0.000 0.267 553 T C 1.700 176.447 174.700 0.079 0.000 1.039 553 T CA 1.231 63.366 62.100 0.059 0.000 1.142 553 T CB -0.124 68.774 68.868 0.049 0.000 0.866 553 T HN 0.275 nan 8.240 nan 0.000 0.444 554 L N 0.277 121.551 121.223 0.086 0.000 2.478 554 L HA 0.117 4.481 4.340 0.040 0.000 0.223 554 L C 0.999 177.995 176.870 0.208 0.000 1.140 554 L CA 0.556 55.475 54.840 0.132 0.000 0.842 554 L CB -0.403 41.712 42.059 0.094 0.000 0.953 554 L HN 0.292 nan 8.230 nan 0.000 0.452 555 K N -0.495 120.001 120.400 0.159 0.000 3.274 555 K HA -0.224 4.120 4.320 0.040 0.000 0.300 555 K C 1.047 177.784 176.600 0.229 0.000 1.230 555 K CA 1.048 57.456 56.287 0.202 0.000 0.884 555 K CB -2.043 30.601 32.500 0.239 0.000 1.242 555 K HN 0.542 nan 8.250 nan 0.000 0.467 556 I N -3.309 117.285 120.570 0.039 0.000 3.176 556 I HA -0.088 4.106 4.170 0.040 0.000 0.275 556 I C 1.300 177.402 176.117 -0.025 0.000 1.298 556 I CA 1.088 62.239 61.300 -0.249 0.000 1.445 556 I CB -0.181 37.508 38.000 -0.517 0.000 1.075 556 I HN -0.009 nan 8.210 nan 0.000 0.482 557 T N 0.322 114.937 114.554 0.101 0.000 3.081 557 T HA 0.074 4.448 4.350 0.040 0.000 0.255 557 T C 0.376 174.997 174.700 -0.133 0.000 1.113 557 T CA 0.143 62.278 62.100 0.057 0.000 1.082 557 T CB -0.354 68.547 68.868 0.055 0.000 0.939 557 T HN 0.387 nan 8.240 nan 0.000 0.506 558 D N 1.302 121.685 120.400 -0.028 0.000 2.312 558 D HA 0.171 4.835 4.640 0.040 0.000 0.252 558 D C 0.381 176.691 176.300 0.016 0.000 1.150 558 D CA -0.392 53.604 54.000 -0.006 0.000 0.870 558 D CB 1.001 41.871 40.800 0.117 0.000 1.153 558 D HN 0.061 nan 8.370 nan 0.000 0.457 559 F N 0.869 120.863 119.950 0.073 0.000 2.269 559 F HA -0.139 4.399 4.527 0.019 0.000 0.301 559 F C 2.357 178.196 175.800 0.066 0.000 1.082 559 F CA 0.779 58.806 58.000 0.045 0.000 1.360 559 F CB -0.209 38.792 39.000 0.003 0.000 1.041 559 F HN 0.196 nan 8.300 nan 0.000 0.512 560 S N -0.512 115.337 115.700 0.248 0.000 2.671 560 S HA 0.026 4.519 4.470 0.040 0.000 0.220 560 S C 0.404 175.101 174.600 0.162 0.000 0.951 560 S CA -0.408 57.891 58.200 0.165 0.000 0.932 560 S CB -1.016 62.252 63.200 0.113 0.000 0.777 560 S HN 0.218 nan 8.310 nan 0.000 0.508 561 F N 3.163 123.142 119.950 0.049 0.000 2.642 561 F HA 0.119 4.667 4.527 0.036 0.000 0.371 561 F C 0.536 176.360 175.800 0.040 0.000 1.120 561 F CA 0.343 58.362 58.000 0.033 0.000 1.331 561 F CB 0.425 39.426 39.000 0.002 0.000 1.044 561 F HN -0.006 nan 8.300 nan 0.000 0.594 562 S N 4.315 119.557 115.700 -0.764 0.000 2.532 562 S HA 0.243 4.737 4.470 0.040 0.000 0.299 562 S C 0.245 174.392 174.600 -0.754 0.000 1.105 562 S CA -0.375 57.526 58.200 -0.499 0.000 1.018 562 S CB 0.965 64.032 63.200 -0.221 0.000 1.021 562 S HN 0.800 nan 8.310 nan 0.000 0.483 563 D N 3.903 124.164 120.400 -0.232 0.000 2.360 563 D HA -0.064 4.600 4.640 0.040 0.000 0.210 563 D C 1.326 177.671 176.300 0.076 0.000 1.047 563 D CA -0.028 53.991 54.000 0.031 0.000 0.854 563 D CB -0.180 40.853 40.800 0.389 0.000 0.936 563 D HN 0.520 nan 8.370 nan 0.000 0.514 564 F N 2.139 122.034 119.950 -0.091 0.000 2.154 564 F HA -0.152 4.397 4.527 0.036 0.000 0.301 564 F C 1.416 177.181 175.800 -0.058 0.000 1.087 564 F CA 1.429 59.391 58.000 -0.063 0.000 1.274 564 F CB 0.044 39.001 39.000 -0.071 0.000 1.009 564 F HN -0.146 nan 8.300 nan 0.000 0.485 565 E N 0.078 120.217 120.200 -0.101 0.000 2.465 565 E HA 0.190 4.564 4.350 0.040 0.000 0.191 565 E C -0.134 176.389 176.600 -0.127 0.000 1.053 565 E CA 0.072 56.370 56.400 -0.170 0.000 0.869 565 E CB -0.150 29.497 29.700 -0.088 0.000 0.977 565 E HN 0.279 nan 8.360 nan 0.000 0.483 566 L N 0.830 121.996 121.223 -0.095 0.000 2.322 566 L HA 0.394 4.758 4.340 0.040 0.000 0.279 566 L C 0.594 177.421 176.870 -0.071 0.000 1.036 566 L CA -0.962 53.846 54.840 -0.054 0.000 0.807 566 L CB 1.520 43.583 42.059 0.007 0.000 1.226 566 L HN 0.005 nan 8.230 nan 0.000 0.433 567 S N -0.387 115.277 115.700 -0.059 0.000 2.645 567 S HA 0.149 4.643 4.470 0.040 0.000 0.266 567 S C 0.449 175.020 174.600 -0.049 0.000 1.258 567 S CA -0.683 57.482 58.200 -0.058 0.000 0.990 567 S CB 1.330 64.499 63.200 -0.051 0.000 0.967 567 S HN 0.594 nan 8.310 nan 0.000 0.556 568 D N 0.131 120.506 120.400 -0.043 0.000 2.123 568 D HA -0.081 4.583 4.640 0.040 0.000 0.196 568 D C 1.733 177.990 176.300 -0.071 0.000 0.992 568 D CA 0.918 54.892 54.000 -0.043 0.000 0.833 568 D CB -0.459 40.291 40.800 -0.084 0.000 0.954 568 D HN 0.442 nan 8.370 nan 0.000 0.455 569 L N 1.266 122.449 121.223 -0.066 0.000 2.046 569 L HA -0.144 4.220 4.340 0.040 0.000 0.208 569 L C 1.779 178.629 176.870 -0.033 0.000 1.077 569 L CA 1.774 56.581 54.840 -0.055 0.000 0.747 569 L CB -0.468 41.566 42.059 -0.041 0.000 0.896 569 L HN -0.002 nan 8.230 nan 0.000 0.432 570 E N -0.993 119.189 120.200 -0.029 0.000 2.106 570 E HA -0.199 4.175 4.350 0.040 0.000 0.192 570 E C 1.999 178.585 176.600 -0.023 0.000 0.984 570 E CA 1.665 58.063 56.400 -0.004 0.000 0.806 570 E CB -0.243 29.461 29.700 0.006 0.000 0.750 570 E HN 0.755 nan 8.360 nan 0.000 0.458 571 T N -0.917 113.554 114.554 -0.138 0.000 2.867 571 T HA -0.007 4.367 4.350 0.040 0.000 0.268 571 T C 2.064 176.697 174.700 -0.111 0.000 1.057 571 T CA 0.912 62.733 62.100 -0.466 0.000 1.136 571 T CB -0.096 68.281 68.868 -0.818 0.000 0.874 571 T HN 0.135 nan 8.240 nan 0.000 0.466 572 A N 1.596 124.417 122.820 0.002 0.000 1.898 572 A HA 0.234 4.578 4.320 0.040 0.000 0.216 572 A C 2.425 180.069 177.584 0.100 0.000 1.181 572 A CA 1.086 53.159 52.037 0.060 0.000 0.620 572 A CB -0.830 18.140 19.000 -0.050 0.000 0.819 572 A HN 0.529 nan 8.150 nan 0.000 0.442 573 L N -0.877 120.389 121.223 0.070 0.000 2.046 573 L HA -0.238 4.125 4.340 0.040 0.000 0.208 573 L C 2.707 179.649 176.870 0.120 0.000 1.077 573 L CA 1.182 56.076 54.840 0.089 0.000 0.747 573 L CB -0.708 41.392 42.059 0.067 0.000 0.896 573 L HN 0.472 nan 8.230 nan 0.000 0.432 574 C N -0.539 118.851 119.300 0.149 0.000 2.413 574 C HA -0.175 4.309 4.460 0.040 0.000 0.276 574 C C 2.953 178.048 174.990 0.175 0.000 1.248 574 C CA 1.522 60.643 59.018 0.172 0.000 1.742 574 C CB -0.891 27.073 27.740 0.373 0.000 2.017 574 C HN 0.539 nan 8.230 nan 0.000 0.481 575 T N 1.145 115.894 114.554 0.325 0.000 2.777 575 T HA -0.070 4.304 4.350 0.040 0.000 0.266 575 T C 1.620 176.554 174.700 0.391 0.000 1.040 575 T CA 1.277 63.612 62.100 0.392 0.000 1.141 575 T CB -0.246 68.949 68.868 0.545 0.000 0.868 575 T HN 0.489 nan 8.240 nan 0.000 0.444 576 I N 0.899 121.635 120.570 0.277 0.000 2.226 576 I HA -0.167 4.027 4.170 0.040 0.000 0.245 576 I C 2.770 179.026 176.117 0.231 0.000 1.100 576 I CA 1.066 62.513 61.300 0.245 0.000 1.374 576 I CB -0.264 37.834 38.000 0.164 0.000 1.057 576 I HN 0.064 nan 8.210 nan 0.000 0.413 577 R N 1.287 121.864 120.500 0.128 0.000 2.120 577 R HA -0.119 4.245 4.340 0.040 0.000 0.234 577 R C 2.081 178.364 176.300 -0.028 0.000 1.123 577 R CA 1.699 57.825 56.100 0.043 0.000 0.975 577 R CB -0.439 29.841 30.300 -0.033 0.000 0.866 577 R HN 0.284 nan 8.270 nan 0.000 0.446 578 M N -1.014 118.520 119.600 -0.111 0.000 2.086 578 M HA -0.097 4.407 4.480 0.040 0.000 0.261 578 M C 1.795 178.152 176.300 0.096 0.000 1.067 578 M CA 1.738 56.908 55.300 -0.217 0.000 1.116 578 M CB -0.382 32.075 32.600 -0.239 0.000 1.348 578 M HN 0.066 nan 8.290 nan 0.000 0.407 579 F N 0.415 120.425 119.950 0.101 0.000 2.134 579 F HA -0.203 4.348 4.527 0.041 0.000 0.299 579 F C 2.652 178.530 175.800 0.131 0.000 1.097 579 F CA 1.690 59.766 58.000 0.126 0.000 1.264 579 F CB -0.974 38.092 39.000 0.110 0.000 1.001 579 F HN 0.133 nan 8.300 nan 0.000 0.479 580 T N -0.977 113.761 114.554 0.307 0.000 2.708 580 T HA -0.182 4.192 4.350 0.040 0.000 0.266 580 T C 1.245 176.052 174.700 0.179 0.000 1.037 580 T CA 1.721 63.947 62.100 0.210 0.000 1.146 580 T CB -0.383 68.583 68.868 0.164 0.000 0.865 580 T HN 0.088 nan 8.240 nan 0.000 0.435 581 D N 0.590 121.114 120.400 0.206 0.000 2.363 581 D HA 0.116 4.780 4.640 0.040 0.000 0.226 581 D C 1.280 177.704 176.300 0.207 0.000 1.020 581 D CA 0.284 54.419 54.000 0.224 0.000 0.892 581 D CB -0.126 40.867 40.800 0.322 0.000 0.900 581 D HN 0.317 nan 8.370 nan 0.000 0.531 582 L N -0.064 121.282 121.223 0.205 0.000 2.653 582 L HA 0.127 4.491 4.340 0.040 0.000 0.231 582 L C 0.201 177.135 176.870 0.108 0.000 1.153 582 L CA -0.219 54.693 54.840 0.121 0.000 0.933 582 L CB -0.238 41.880 42.059 0.099 0.000 1.175 582 L HN -0.054 nan 8.230 nan 0.000 0.473 583 N N 0.398 119.168 118.700 0.116 0.000 2.738 583 N HA -0.223 4.541 4.740 0.040 0.000 0.249 583 N C 0.262 175.845 175.510 0.122 0.000 1.047 583 N CA 0.541 53.644 53.050 0.088 0.000 0.707 583 N CB -1.018 37.494 38.487 0.043 0.000 0.937 583 N HN 0.353 nan 8.380 nan 0.000 0.545 584 L N -1.804 119.546 121.223 0.212 0.000 2.609 584 L HA 0.177 4.541 4.340 0.040 0.000 0.230 584 L C 1.908 178.990 176.870 0.353 0.000 1.064 584 L CA 0.056 55.116 54.840 0.368 0.000 0.873 584 L CB -0.105 42.197 42.059 0.406 0.000 1.139 584 L HN 0.093 nan 8.230 nan 0.000 0.490 585 V N 0.271 120.333 119.914 0.247 0.000 2.221 585 V HA -0.280 3.864 4.120 0.040 0.000 0.242 585 V C 2.331 178.491 176.094 0.109 0.000 1.041 585 V CA 1.911 64.318 62.300 0.178 0.000 0.995 585 V CB -0.574 31.341 31.823 0.153 0.000 0.635 585 V HN 0.437 nan 8.190 nan 0.000 0.448 586 Q N -0.222 119.612 119.800 0.058 0.000 2.123 586 Q HA -0.172 4.192 4.340 0.040 0.000 0.199 586 Q C 2.299 178.262 176.000 -0.061 0.000 0.966 586 Q CA 1.215 57.023 55.803 0.008 0.000 0.845 586 Q CB -0.329 28.408 28.738 -0.001 0.000 0.907 586 Q HN 0.581 nan 8.270 nan 0.000 0.439 587 N N 0.670 119.288 118.700 -0.136 0.000 2.061 587 N HA -0.171 4.593 4.740 0.040 0.000 0.193 587 N C 0.391 175.545 175.510 -0.594 0.000 1.030 587 N CA 1.416 54.212 53.050 -0.422 0.000 0.856 587 N CB -0.048 38.080 38.487 -0.599 0.000 1.023 587 N HN 0.184 nan 8.380 nan 0.000 0.424 588 F N 0.381 120.356 119.950 0.041 0.000 2.750 588 F HA 0.296 4.847 4.527 0.039 0.000 0.297 588 F C 0.198 176.011 175.800 0.021 0.000 1.138 588 F CA -0.594 57.426 58.000 0.033 0.000 1.346 588 F CB 0.049 39.072 39.000 0.039 0.000 0.965 588 F HN -0.176 nan 8.300 nan 0.000 0.514 589 Q N 0.252 120.108 119.800 0.093 0.000 2.416 589 Q HA -0.227 4.137 4.340 0.040 0.000 0.319 589 Q C -0.306 175.737 176.000 0.071 0.000 1.318 589 Q CA 0.860 56.702 55.803 0.065 0.000 0.915 589 Q CB -1.708 27.060 28.738 0.050 0.000 1.184 589 Q HN 0.536 nan 8.270 nan 0.000 0.444 590 M N 0.552 120.201 119.600 0.081 0.000 2.188 590 M HA 0.159 4.663 4.480 0.040 0.000 0.354 590 M C 0.330 176.652 176.300 0.036 0.000 1.342 590 M CA -0.202 55.122 55.300 0.040 0.000 1.117 590 M CB 0.660 33.270 32.600 0.017 0.000 1.670 590 M HN -0.128 nan 8.290 nan 0.000 0.466 591 K N 1.424 121.837 120.400 0.022 0.000 2.298 591 K HA 0.051 4.395 4.320 0.040 0.000 0.280 591 K C 0.656 177.287 176.600 0.052 0.000 1.032 591 K CA 0.045 56.357 56.287 0.042 0.000 0.958 591 K CB 0.334 32.850 32.500 0.026 0.000 0.978 591 K HN 0.402 nan 8.250 nan 0.000 0.472 592 H N 2.058 121.123 119.070 -0.008 0.000 2.319 592 H HA -0.172 4.408 4.556 0.039 0.000 0.297 592 H C 0.701 176.022 175.328 -0.011 0.000 1.097 592 H CA 2.316 58.359 56.048 -0.009 0.000 1.285 592 H CB 0.453 30.215 29.762 -0.000 0.000 1.368 592 H HN 0.698 nan 8.280 nan 0.000 0.495 593 E N -0.419 119.773 120.200 -0.014 0.000 2.085 593 E HA -0.116 4.258 4.350 0.040 0.000 0.194 593 E C 2.564 179.117 176.600 -0.079 0.000 0.994 593 E CA 1.240 57.601 56.400 -0.065 0.000 0.801 593 E CB -0.445 29.257 29.700 0.002 0.000 0.743 593 E HN 0.326 nan 8.360 nan 0.000 0.453 594 V N 0.725 120.610 119.914 -0.048 0.000 2.358 594 V HA -0.201 3.943 4.120 0.040 0.000 0.246 594 V C 2.181 178.253 176.094 -0.036 0.000 1.047 594 V CA 1.444 63.727 62.300 -0.029 0.000 1.035 594 V CB -0.477 31.332 31.823 -0.023 0.000 0.658 594 V HN 0.213 nan 8.190 nan 0.000 0.452 595 L N -0.058 121.100 121.223 -0.107 0.000 2.046 595 L HA -0.155 4.209 4.340 0.040 0.000 0.208 595 L C 2.400 179.218 176.870 -0.087 0.000 1.077 595 L CA 2.045 56.794 54.840 -0.152 0.000 0.747 595 L CB -0.919 40.988 42.059 -0.254 0.000 0.896 595 L HN 0.356 nan 8.230 nan 0.000 0.432 596 C N -0.495 118.692 119.300 -0.188 0.000 2.432 596 C HA -0.152 4.332 4.460 0.040 0.000 0.277 596 C C 2.904 177.842 174.990 -0.088 0.000 1.249 596 C CA 1.145 60.061 59.018 -0.171 0.000 1.725 596 C CB -1.041 26.542 27.740 -0.260 0.000 2.028 596 C HN 0.588 nan 8.230 nan 0.000 0.477 597 R N -0.810 119.656 120.500 -0.057 0.000 2.081 597 R HA -0.204 4.160 4.340 0.040 0.000 0.235 597 R C 2.165 178.460 176.300 -0.007 0.000 1.131 597 R CA 2.050 58.129 56.100 -0.036 0.000 0.960 597 R CB -0.438 29.854 30.300 -0.014 0.000 0.856 597 R HN 0.718 nan 8.270 nan 0.000 0.436 598 W N 1.062 122.289 121.300 -0.122 0.000 2.355 598 W HA -0.132 4.551 4.660 0.038 0.000 0.309 598 W C 1.630 178.095 176.519 -0.090 0.000 1.206 598 W CA 1.509 58.796 57.345 -0.097 0.000 1.284 598 W CB -0.268 29.129 29.460 -0.104 0.000 1.145 598 W HN 0.030 nan 8.180 nan 0.000 0.502 599 I N 0.413 120.976 120.570 -0.012 0.000 2.208 599 I HA -0.362 3.831 4.170 0.040 0.000 0.245 599 I C 2.375 178.255 176.117 -0.396 0.000 1.097 599 I CA 1.457 62.639 61.300 -0.196 0.000 1.363 599 I CB -0.740 37.269 38.000 0.015 0.000 1.051 599 I HN 0.020 nan 8.210 nan 0.000 0.413 600 L N -0.416 120.628 121.223 -0.298 0.000 2.141 600 L HA -0.152 4.212 4.340 0.040 0.000 0.209 600 L C 2.612 179.279 176.870 -0.338 0.000 1.094 600 L CA 0.933 55.574 54.840 -0.332 0.000 0.763 600 L CB -0.498 41.428 42.059 -0.221 0.000 0.908 600 L HN 0.171 nan 8.230 nan 0.000 0.437 601 S N -0.486 115.023 115.700 -0.318 0.000 2.383 601 S HA -0.120 4.374 4.470 0.040 0.000 0.227 601 S C 2.053 176.440 174.600 -0.355 0.000 1.026 601 S CA 0.930 58.956 58.200 -0.290 0.000 0.981 601 S CB -0.069 62.983 63.200 -0.247 0.000 0.818 601 S HN 0.142 nan 8.310 nan 0.000 0.472 602 V N 2.045 121.646 119.914 -0.522 0.000 2.295 602 V HA -0.194 3.950 4.120 0.040 0.000 0.246 602 V C 2.397 178.381 176.094 -0.183 0.000 1.049 602 V CA 1.895 63.946 62.300 -0.415 0.000 1.024 602 V CB -0.526 30.948 31.823 -0.581 0.000 0.648 602 V HN 0.440 nan 8.190 nan 0.000 0.447 603 K N 0.494 120.605 120.400 -0.482 0.000 2.063 603 K HA -0.269 4.075 4.320 0.040 0.000 0.208 603 K C 2.282 178.750 176.600 -0.220 0.000 1.048 603 K CA 2.059 57.960 56.287 -0.645 0.000 0.928 603 K CB -0.226 31.473 32.500 -1.335 0.000 0.713 603 K HN 0.385 nan 8.250 nan 0.000 0.442 604 K N 0.582 120.839 120.400 -0.239 0.000 2.147 604 K HA -0.156 4.188 4.320 0.040 0.000 0.205 604 K C 1.813 178.365 176.600 -0.079 0.000 1.049 604 K CA 1.390 57.593 56.287 -0.140 0.000 0.936 604 K CB -0.128 32.282 32.500 -0.150 0.000 0.722 604 K HN 0.185 nan 8.250 nan 0.000 0.446 605 N N -0.059 118.570 118.700 -0.118 0.000 2.571 605 N HA -0.100 4.664 4.740 0.040 0.000 0.189 605 N C -0.643 174.744 175.510 -0.204 0.000 1.154 605 N CA 0.336 53.287 53.050 -0.164 0.000 0.907 605 N CB 0.173 38.515 38.487 -0.242 0.000 0.977 605 N HN 0.124 nan 8.380 nan 0.000 0.449 606 Y N 0.924 121.229 120.300 0.008 0.000 2.320 606 Y HA 0.298 4.874 4.550 0.043 0.000 0.324 606 Y C 0.608 176.542 175.900 0.057 0.000 1.190 606 Y CA -0.587 57.551 58.100 0.064 0.000 1.215 606 Y CB 0.903 39.441 38.460 0.129 0.000 1.221 606 Y HN -0.261 nan 8.280 nan 0.000 0.486 607 R N 3.240 123.870 120.500 0.217 0.000 2.220 607 R HA 0.096 4.460 4.340 0.040 0.000 0.340 607 R C 1.056 177.442 176.300 0.143 0.000 1.076 607 R CA -0.398 55.787 56.100 0.143 0.000 0.920 607 R CB 0.600 30.976 30.300 0.127 0.000 1.062 607 R HN 0.754 nan 8.270 nan 0.000 0.469 608 K N 1.885 122.353 120.400 0.113 0.000 2.211 608 K HA -0.172 4.172 4.320 0.040 0.000 0.204 608 K C 0.622 177.264 176.600 0.071 0.000 1.047 608 K CA 1.288 57.632 56.287 0.095 0.000 0.935 608 K CB 0.073 32.613 32.500 0.067 0.000 0.728 608 K HN 0.349 nan 8.250 nan 0.000 0.452 609 N N 1.093 119.830 118.700 0.062 0.000 2.467 609 N HA 0.017 4.780 4.740 0.040 0.000 0.184 609 N C -0.267 175.271 175.510 0.046 0.000 1.106 609 N CA 0.216 53.294 53.050 0.048 0.000 0.892 609 N CB 0.303 38.814 38.487 0.040 0.000 0.969 609 N HN -0.007 nan 8.380 nan 0.000 0.454 610 V N 1.780 121.731 119.914 0.061 0.000 2.508 610 V HA 0.090 4.234 4.120 0.040 0.000 0.281 610 V C 1.547 177.654 176.094 0.021 0.000 1.041 610 V CA -0.278 62.053 62.300 0.053 0.000 1.016 610 V CB 1.005 32.884 31.823 0.094 0.000 0.984 610 V HN 0.175 nan 8.190 nan 0.000 0.478 611 A N 4.628 127.446 122.820 -0.003 0.000 1.892 611 A HA -0.223 4.121 4.320 0.040 0.000 0.218 611 A C 1.876 179.448 177.584 -0.020 0.000 1.188 611 A CA 2.376 54.401 52.037 -0.019 0.000 0.631 611 A CB -0.450 18.521 19.000 -0.049 0.000 0.822 611 A HN 0.975 nan 8.150 nan 0.000 0.447 612 Y N -1.564 118.577 120.300 -0.267 0.000 2.576 612 Y HA 0.202 4.774 4.550 0.037 0.000 0.282 612 Y C 0.805 176.434 175.900 -0.451 0.000 1.139 612 Y CA 0.200 58.049 58.100 -0.418 0.000 1.265 612 Y CB 0.371 38.436 38.460 -0.658 0.000 1.376 612 Y HN 0.348 nan 8.280 nan 0.000 0.511 613 H N 2.542 121.336 119.070 -0.459 0.000 3.195 613 H HA 0.158 4.739 4.556 0.042 0.000 0.241 613 H C -0.851 174.382 175.328 -0.159 0.000 1.823 613 H CA -0.074 55.664 56.048 -0.517 0.000 1.466 613 H CB -0.839 28.431 29.762 -0.820 0.000 1.819 613 H HN 0.432 nan 8.280 nan 0.000 0.575 614 N N -1.272 117.371 118.700 -0.097 0.000 3.091 614 N HA -0.003 4.761 4.740 0.040 0.000 0.329 614 N C 0.877 176.207 175.510 -0.300 0.000 1.430 614 N CA -1.165 51.897 53.050 0.020 0.000 0.755 614 N CB 0.226 38.743 38.487 0.049 0.000 1.626 614 N HN 0.360 nan 8.380 nan 0.000 0.614 615 W N 0.337 121.396 121.300 -0.402 0.000 2.321 615 W HA -0.206 4.481 4.660 0.044 0.000 0.306 615 W C 0.793 177.115 176.519 -0.329 0.000 1.217 615 W CA 1.374 58.372 57.345 -0.578 0.000 1.257 615 W CB -0.009 29.323 29.460 -0.213 0.000 1.145 615 W HN 0.339 nan 8.180 nan 0.000 0.509 616 R N -0.175 120.100 120.500 -0.374 0.000 2.120 616 R HA -0.204 4.160 4.340 0.040 0.000 0.234 616 R C 1.975 178.092 176.300 -0.305 0.000 1.123 616 R CA 2.070 57.960 56.100 -0.351 0.000 0.975 616 R CB -1.651 28.606 30.300 -0.072 0.000 0.866 616 R HN 0.474 nan 8.270 nan 0.000 0.446 617 H N 0.642 119.452 119.070 -0.433 0.000 2.395 617 H HA 0.109 4.687 4.556 0.038 0.000 0.299 617 H C 1.702 176.797 175.328 -0.387 0.000 1.070 617 H CA 1.673 57.455 56.048 -0.444 0.000 1.356 617 H CB -0.033 29.286 29.762 -0.739 0.000 1.401 617 H HN 0.153 nan 8.280 nan 0.000 0.524 618 A N 0.218 122.602 122.820 -0.726 0.000 1.898 618 A HA -0.114 4.230 4.320 0.040 0.000 0.216 618 A C 2.332 179.579 177.584 -0.562 0.000 1.181 618 A CA 1.335 52.998 52.037 -0.623 0.000 0.620 618 A CB -1.257 17.333 19.000 -0.684 0.000 0.819 618 A HN 0.544 nan 8.150 nan 0.000 0.442 619 F N 1.653 120.990 119.950 -1.021 0.000 2.126 619 F HA -0.190 4.360 4.527 0.039 0.000 0.299 619 F C 1.986 177.508 175.800 -0.462 0.000 1.096 619 F CA 1.982 59.428 58.000 -0.923 0.000 1.255 619 F CB -0.308 37.920 39.000 -1.286 0.000 0.997 619 F HN 0.206 nan 8.300 nan 0.000 0.479 620 N N -0.202 118.194 118.700 -0.507 0.000 2.244 620 N HA -0.129 4.635 4.740 0.040 0.000 0.183 620 N C 1.803 177.104 175.510 -0.347 0.000 1.016 620 N CA 1.819 54.637 53.050 -0.387 0.000 0.866 620 N CB -0.676 37.748 38.487 -0.105 0.000 0.980 620 N HN 0.324 nan 8.380 nan 0.000 0.430 621 T N 1.043 115.376 114.554 -0.368 0.000 2.746 621 T HA -0.043 4.331 4.350 0.040 0.000 0.267 621 T C 1.990 176.541 174.700 -0.248 0.000 1.039 621 T CA 1.306 63.236 62.100 -0.284 0.000 1.142 621 T CB -0.219 68.461 68.868 -0.313 0.000 0.866 621 T HN 0.316 nan 8.240 nan 0.000 0.444 622 A N 1.275 123.923 122.820 -0.287 0.000 1.930 622 A HA -0.111 4.233 4.320 0.040 0.000 0.217 622 A C 2.332 179.748 177.584 -0.279 0.000 1.175 622 A CA 1.331 53.232 52.037 -0.226 0.000 0.627 622 A CB -0.589 18.310 19.000 -0.168 0.000 0.815 622 A HN 0.371 nan 8.150 nan 0.000 0.443 623 Q N -0.238 119.261 119.800 -0.502 0.000 2.124 623 Q HA -0.190 4.174 4.340 0.040 0.000 0.202 623 Q C 2.212 178.066 176.000 -0.243 0.000 0.977 623 Q CA 1.927 57.404 55.803 -0.542 0.000 0.850 623 Q CB -0.752 27.399 28.738 -0.979 0.000 0.901 623 Q HN 0.646 nan 8.270 nan 0.000 0.429 624 C N 0.329 119.531 119.300 -0.163 0.000 2.440 624 C HA -0.112 4.372 4.460 0.040 0.000 0.278 624 C C 2.811 177.816 174.990 0.024 0.000 1.295 624 C CA 1.162 60.178 59.018 -0.002 0.000 1.738 624 C CB -0.925 26.833 27.740 0.030 0.000 1.987 624 C HN 0.660 nan 8.230 nan 0.000 0.492 625 M N -0.030 119.548 119.600 -0.037 0.000 2.117 625 M HA -0.048 4.456 4.480 0.040 0.000 0.262 625 M C 1.752 178.046 176.300 -0.011 0.000 1.065 625 M CA 1.959 57.243 55.300 -0.027 0.000 1.114 625 M CB -1.175 31.386 32.600 -0.065 0.000 1.361 625 M HN 0.488 nan 8.290 nan 0.000 0.408 626 F N 0.402 120.255 119.950 -0.162 0.000 2.102 626 F HA -0.104 4.444 4.527 0.034 0.000 0.298 626 F C 2.086 177.783 175.800 -0.171 0.000 1.105 626 F CA 1.952 59.851 58.000 -0.167 0.000 1.239 626 F CB -0.679 38.192 39.000 -0.215 0.000 0.991 626 F HN 0.213 nan 8.300 nan 0.000 0.474 627 A N 0.334 123.098 122.820 -0.094 0.000 1.902 627 A HA -0.077 4.267 4.320 0.040 0.000 0.217 627 A C 2.360 179.737 177.584 -0.346 0.000 1.181 627 A CA 1.712 53.532 52.037 -0.362 0.000 0.623 627 A CB -1.545 17.166 19.000 -0.483 0.000 0.818 627 A HN 0.514 nan 8.150 nan 0.000 0.443 628 A N -0.383 122.450 122.820 0.023 0.000 1.930 628 A HA 0.013 4.357 4.320 0.040 0.000 0.217 628 A C 2.143 179.758 177.584 0.052 0.000 1.175 628 A CA 1.407 53.578 52.037 0.223 0.000 0.627 628 A CB -0.514 18.622 19.000 0.226 0.000 0.815 628 A HN 0.471 nan 8.150 nan 0.000 0.443 629 L N -1.152 120.019 121.223 -0.087 0.000 2.109 629 L HA -0.126 4.238 4.340 0.040 0.000 0.207 629 L C 2.500 179.248 176.870 -0.204 0.000 1.086 629 L CA 1.028 55.792 54.840 -0.126 0.000 0.760 629 L CB -0.340 41.610 42.059 -0.181 0.000 0.910 629 L HN 0.233 nan 8.230 nan 0.000 0.437 630 K N 0.169 120.348 120.400 -0.368 0.000 2.079 630 K HA 0.126 4.470 4.320 0.040 0.000 0.214 630 K C 2.144 178.617 176.600 -0.212 0.000 1.024 630 K CA 1.175 57.244 56.287 -0.362 0.000 0.948 630 K CB -0.812 31.327 32.500 -0.602 0.000 0.830 630 K HN 0.076 nan 8.250 nan 0.000 0.452 631 A N 1.111 123.768 122.820 -0.271 0.000 1.972 631 A HA -0.082 4.262 4.320 0.040 0.000 0.219 631 A C 2.211 179.812 177.584 0.029 0.000 1.169 631 A CA 2.164 54.094 52.037 -0.179 0.000 0.635 631 A CB -1.057 17.694 19.000 -0.414 0.000 0.810 631 A HN 0.461 nan 8.150 nan 0.000 0.446 632 G N -1.441 107.426 108.800 0.111 0.000 2.813 632 G HA2 0.132 4.116 3.960 0.040 0.000 0.209 632 G HA3 0.132 4.116 3.960 0.040 0.000 0.209 632 G C 0.663 175.654 174.900 0.151 0.000 1.150 632 G CA 0.448 45.726 45.100 0.297 0.000 0.785 632 G HN 0.539 nan 8.290 nan 0.000 0.535 633 K N -0.559 119.877 120.400 0.060 0.000 3.071 633 K HA -0.156 4.188 4.320 0.040 0.000 0.265 633 K C 0.817 177.449 176.600 0.054 0.000 1.060 633 K CA 0.392 56.700 56.287 0.035 0.000 0.767 633 K CB -1.106 31.419 32.500 0.042 0.000 1.241 633 K HN 0.303 nan 8.250 nan 0.000 0.486 634 I N 0.244 120.856 120.570 0.069 0.000 3.228 634 I HA -0.128 4.066 4.170 0.040 0.000 0.279 634 I C 2.661 178.817 176.117 0.066 0.000 1.221 634 I CA 0.973 62.338 61.300 0.108 0.000 1.458 634 I CB -0.556 37.557 38.000 0.189 0.000 1.105 634 I HN 0.388 nan 8.210 nan 0.000 0.445 635 Q N 1.735 121.542 119.800 0.012 0.000 2.062 635 Q HA -0.265 4.099 4.340 0.040 0.000 0.209 635 Q C 1.487 177.493 176.000 0.011 0.000 0.996 635 Q CA 2.222 58.021 55.803 -0.006 0.000 0.859 635 Q CB 0.017 28.722 28.738 -0.055 0.000 0.920 635 Q HN 0.383 nan 8.270 nan 0.000 0.415 636 N N 0.207 118.911 118.700 0.006 0.000 2.573 636 N HA -0.069 4.695 4.740 0.040 0.000 0.187 636 N C 0.557 176.073 175.510 0.011 0.000 1.107 636 N CA 0.881 53.935 53.050 0.007 0.000 0.918 636 N CB 0.123 38.610 38.487 0.000 0.000 0.966 636 N HN 0.331 nan 8.380 nan 0.000 0.448 637 K N -0.340 120.072 120.400 0.020 0.000 2.393 637 K HA 0.217 4.561 4.320 0.040 0.000 0.193 637 K C 0.209 176.827 176.600 0.028 0.000 1.026 637 K CA 0.270 56.564 56.287 0.011 0.000 1.064 637 K CB 0.686 33.184 32.500 -0.004 0.000 0.833 637 K HN 0.076 nan 8.250 nan 0.000 0.521 638 L N 0.454 121.705 121.223 0.047 0.000 2.303 638 L HA 0.332 4.696 4.340 0.040 0.000 0.266 638 L C 0.531 177.429 176.870 0.046 0.000 1.011 638 L CA -1.148 53.727 54.840 0.058 0.000 0.818 638 L CB 1.686 43.793 42.059 0.080 0.000 1.326 638 L HN -0.024 nan 8.230 nan 0.000 0.435 639 T N -4.302 110.282 114.554 0.050 0.000 2.847 639 T HA 0.146 4.520 4.350 0.040 0.000 0.279 639 T C 0.493 175.240 174.700 0.078 0.000 0.984 639 T CA -0.621 61.513 62.100 0.057 0.000 0.988 639 T CB 1.164 70.065 68.868 0.055 0.000 1.040 639 T HN 0.498 nan 8.240 nan 0.000 0.528 640 D N 0.291 120.759 120.400 0.113 0.000 2.117 640 D HA -0.053 4.611 4.640 0.040 0.000 0.197 640 D C 2.069 178.492 176.300 0.205 0.000 0.987 640 D CA 1.051 55.166 54.000 0.191 0.000 0.829 640 D CB -0.304 40.649 40.800 0.256 0.000 0.961 640 D HN 0.495 nan 8.370 nan 0.000 0.460 641 L N 0.551 121.865 121.223 0.152 0.000 2.093 641 L HA -0.122 4.242 4.340 0.040 0.000 0.208 641 L C 2.287 179.149 176.870 -0.014 0.000 1.085 641 L CA 1.087 55.943 54.840 0.026 0.000 0.755 641 L CB -0.407 41.665 42.059 0.023 0.000 0.904 641 L HN 0.014 nan 8.230 nan 0.000 0.435 642 E N 0.428 120.639 120.200 0.017 0.000 2.110 642 E HA -0.195 4.179 4.350 0.040 0.000 0.193 642 E C 2.287 178.885 176.600 -0.003 0.000 0.988 642 E CA 1.111 57.514 56.400 0.006 0.000 0.804 642 E CB -0.035 29.683 29.700 0.030 0.000 0.745 642 E HN 0.470 nan 8.360 nan 0.000 0.458 643 I N 0.644 121.224 120.570 0.016 0.000 2.202 643 I HA -0.242 3.952 4.170 0.040 0.000 0.242 643 I C 2.451 178.546 176.117 -0.036 0.000 1.091 643 I CA 0.483 61.783 61.300 0.001 0.000 1.368 643 I CB -0.166 37.851 38.000 0.028 0.000 1.058 643 I HN 0.152 nan 8.210 nan 0.000 0.410 644 L N 1.389 122.592 121.223 -0.032 0.000 2.012 644 L HA -0.192 4.172 4.340 0.040 0.000 0.210 644 L C 2.559 179.368 176.870 -0.101 0.000 1.073 644 L CA 2.282 57.065 54.840 -0.095 0.000 0.748 644 L CB -0.776 41.138 42.059 -0.241 0.000 0.891 644 L HN 0.190 nan 8.230 nan 0.000 0.431 645 A N -0.623 122.145 122.820 -0.088 0.000 1.902 645 A HA -0.149 4.195 4.320 0.040 0.000 0.217 645 A C 2.276 179.841 177.584 -0.032 0.000 1.181 645 A CA 1.933 53.935 52.037 -0.058 0.000 0.623 645 A CB -0.911 18.052 19.000 -0.060 0.000 0.818 645 A HN 0.520 nan 8.150 nan 0.000 0.443 646 L N -1.199 119.996 121.223 -0.046 0.000 2.046 646 L HA -0.165 4.199 4.340 0.040 0.000 0.208 646 L C 2.553 179.395 176.870 -0.048 0.000 1.077 646 L CA 1.113 55.922 54.840 -0.051 0.000 0.747 646 L CB -0.450 41.573 42.059 -0.059 0.000 0.896 646 L HN 0.453 nan 8.230 nan 0.000 0.432 647 L N -0.073 121.101 121.223 -0.081 0.000 2.056 647 L HA -0.161 4.203 4.340 0.040 0.000 0.207 647 L C 2.283 179.168 176.870 0.026 0.000 1.078 647 L CA 1.665 56.434 54.840 -0.118 0.000 0.749 647 L CB -0.288 41.556 42.059 -0.358 0.000 0.901 647 L HN 0.079 nan 8.230 nan 0.000 0.433 648 I N -0.557 120.061 120.570 0.078 0.000 2.179 648 I HA -0.296 3.898 4.170 0.040 0.000 0.242 648 I C 2.570 178.870 176.117 0.306 0.000 1.088 648 I CA 1.172 62.652 61.300 0.300 0.000 1.357 648 I CB -0.627 37.480 38.000 0.178 0.000 1.051 648 I HN 0.348 nan 8.210 nan 0.000 0.409 649 A N 0.800 123.723 122.820 0.170 0.000 1.877 649 A HA -0.191 4.153 4.320 0.040 0.000 0.216 649 A C 2.560 180.247 177.584 0.171 0.000 1.186 649 A CA 1.933 54.066 52.037 0.160 0.000 0.620 649 A CB -0.902 18.136 19.000 0.064 0.000 0.822 649 A HN 0.435 nan 8.150 nan 0.000 0.443 650 A N -0.268 122.603 122.820 0.085 0.000 1.883 650 A HA -0.098 4.246 4.320 0.040 0.000 0.217 650 A C 2.161 179.878 177.584 0.222 0.000 1.186 650 A CA 1.648 53.710 52.037 0.042 0.000 0.624 650 A CB -0.658 18.307 19.000 -0.058 0.000 0.822 650 A HN 0.486 nan 8.150 nan 0.000 0.444 651 L N -0.484 120.887 121.223 0.247 0.000 2.201 651 L HA -0.088 4.276 4.340 0.040 0.000 0.212 651 L C 2.096 179.192 176.870 0.377 0.000 1.105 651 L CA 1.351 56.379 54.840 0.314 0.000 0.775 651 L CB -0.104 42.237 42.059 0.471 0.000 0.913 651 L HN 0.316 nan 8.230 nan 0.000 0.440 652 S N -1.936 113.978 115.700 0.357 0.000 2.540 652 S HA -0.007 4.487 4.470 0.040 0.000 0.218 652 S C 1.680 176.400 174.600 0.200 0.000 0.977 652 S CA -0.302 58.063 58.200 0.276 0.000 0.918 652 S CB -0.195 63.170 63.200 0.274 0.000 0.806 652 S HN 0.528 nan 8.310 nan 0.000 0.496 653 H N 1.119 120.262 119.070 0.122 0.000 2.518 653 H HA 0.042 4.621 4.556 0.039 0.000 0.292 653 H C -0.169 175.054 175.328 -0.176 0.000 1.068 653 H CA 1.163 57.237 56.048 0.043 0.000 1.275 653 H CB -0.077 29.704 29.762 0.032 0.000 1.375 653 H HN 0.205 nan 8.280 nan 0.000 0.563 654 D N 0.691 120.713 120.400 -0.630 0.000 2.535 654 D HA 0.200 4.864 4.640 0.040 0.000 0.229 654 D C 0.260 176.265 176.300 -0.491 0.000 1.238 654 D CA -0.363 53.134 54.000 -0.839 0.000 0.824 654 D CB 0.479 41.104 40.800 -0.292 0.000 1.045 654 D HN 0.239 nan 8.370 nan 0.000 0.500 655 L N 1.327 122.264 121.223 -0.477 0.000 2.640 655 L HA -0.105 4.259 4.340 0.040 0.000 0.280 655 L C 0.892 177.647 176.870 -0.192 0.000 1.229 655 L CA 0.573 55.036 54.840 -0.630 0.000 0.919 655 L CB 0.053 41.888 42.059 -0.373 0.000 1.168 655 L HN 0.067 nan 8.230 nan 0.000 0.496 656 D N 0.935 121.176 120.400 -0.266 0.000 2.837 656 D HA -0.282 4.382 4.640 0.040 0.000 0.230 656 D C 0.296 176.726 176.300 0.217 0.000 1.152 656 D CA 0.870 54.886 54.000 0.026 0.000 0.736 656 D CB -1.147 39.704 40.800 0.086 0.000 1.084 656 D HN 0.674 nan 8.370 nan 0.000 0.429 657 H N -0.529 118.638 119.070 0.162 0.000 3.004 657 H HA 0.179 4.760 4.556 0.041 0.000 0.316 657 H C -1.213 174.192 175.328 0.127 0.000 1.014 657 H CA -0.567 55.614 56.048 0.221 0.000 1.454 657 H CB 1.104 30.950 29.762 0.140 0.000 1.472 657 H HN 0.025 nan 8.280 nan 0.000 0.571 658 P HA 0.062 nan 4.420 nan 0.000 0.241 658 P C 0.492 177.903 177.300 0.185 0.000 1.191 658 P CA 1.222 64.398 63.100 0.126 0.000 0.771 658 P CB 0.472 32.179 31.700 0.012 0.000 0.929 659 G N -0.237 108.831 108.800 0.446 0.000 2.143 659 G HA2 -0.165 3.819 3.960 0.040 0.000 0.249 659 G HA3 -0.165 3.819 3.960 0.040 0.000 0.249 659 G C 0.049 175.018 174.900 0.114 0.000 0.981 659 G CA 0.118 45.362 45.100 0.240 0.000 0.665 659 G HN 0.564 nan 8.290 nan 0.000 0.528 660 V N -2.148 117.831 119.914 0.108 0.000 3.078 660 V HA 0.954 5.098 4.120 0.040 0.000 0.311 660 V C 0.533 176.699 176.094 0.120 0.000 1.138 660 V CA -0.154 62.125 62.300 -0.035 0.000 1.007 660 V CB 1.507 33.087 31.823 -0.405 0.000 1.045 660 V HN 1.389 nan 8.190 nan 0.000 0.432 661 S N 1.440 117.251 115.700 0.186 0.000 2.634 661 S HA 0.300 4.794 4.470 0.040 0.000 0.261 661 S C 0.755 175.465 174.600 0.183 0.000 1.271 661 S CA -0.121 58.208 58.200 0.216 0.000 0.985 661 S CB 0.582 63.935 63.200 0.256 0.000 0.968 661 S HN 0.799 nan 8.310 nan 0.000 0.568 662 N N 0.921 119.704 118.700 0.139 0.000 2.120 662 N HA -0.122 4.642 4.740 0.040 0.000 0.188 662 N C 1.778 177.361 175.510 0.122 0.000 1.024 662 N CA 1.526 54.639 53.050 0.105 0.000 0.852 662 N CB -0.761 37.780 38.487 0.091 0.000 1.003 662 N HN 0.641 nan 8.380 nan 0.000 0.424 663 Q N -0.156 119.727 119.800 0.137 0.000 2.096 663 Q HA -0.051 4.313 4.340 0.040 0.000 0.204 663 Q C 1.789 177.866 176.000 0.129 0.000 0.982 663 Q CA 0.994 56.867 55.803 0.115 0.000 0.850 663 Q CB -0.459 28.347 28.738 0.113 0.000 0.901 663 Q HN 0.414 nan 8.270 nan 0.000 0.422 664 F N 0.184 120.165 119.950 0.052 0.000 2.146 664 F HA -0.123 4.429 4.527 0.041 0.000 0.298 664 F C 1.489 177.306 175.800 0.029 0.000 1.096 664 F CA 1.098 59.126 58.000 0.047 0.000 1.275 664 F CB -0.022 39.019 39.000 0.067 0.000 1.008 664 F HN 0.002 nan 8.300 nan 0.000 0.480 665 L N -0.147 121.205 121.223 0.216 0.000 2.083 665 L HA -0.223 4.141 4.340 0.040 0.000 0.209 665 L C 2.408 179.267 176.870 -0.017 0.000 1.083 665 L CA 1.262 56.159 54.840 0.096 0.000 0.752 665 L CB -0.661 41.455 42.059 0.095 0.000 0.899 665 L HN 0.204 nan 8.230 nan 0.000 0.433 666 I N -0.085 120.483 120.570 -0.004 0.000 2.252 666 I HA -0.240 3.953 4.170 0.040 0.000 0.245 666 I C 1.990 178.064 176.117 -0.072 0.000 1.102 666 I CA 1.005 62.293 61.300 -0.021 0.000 1.385 666 I CB -0.328 37.677 38.000 0.008 0.000 1.064 666 I HN 0.319 nan 8.210 nan 0.000 0.414 667 N N 0.297 118.926 118.700 -0.118 0.000 2.459 667 N HA -0.091 4.673 4.740 0.040 0.000 0.181 667 N C 1.484 176.853 175.510 -0.234 0.000 1.046 667 N CA 1.597 54.549 53.050 -0.162 0.000 0.904 667 N CB -0.333 38.053 38.487 -0.168 0.000 0.964 667 N HN 0.444 nan 8.380 nan 0.000 0.444 668 T N -2.205 112.161 114.554 -0.314 0.000 3.186 668 T HA 0.159 4.532 4.350 0.040 0.000 0.257 668 T C 0.132 174.745 174.700 -0.144 0.000 1.029 668 T CA -0.537 61.389 62.100 -0.290 0.000 0.916 668 T CB -0.112 68.482 68.868 -0.457 0.000 1.041 668 T HN -0.014 nan 8.240 nan 0.000 0.562 669 N N 1.202 119.838 118.700 -0.107 0.000 2.740 669 N HA -0.156 4.608 4.740 0.040 0.000 0.248 669 N C -0.023 175.459 175.510 -0.047 0.000 1.062 669 N CA 0.935 53.947 53.050 -0.064 0.000 0.704 669 N CB -1.866 36.588 38.487 -0.055 0.000 0.968 669 N HN 0.673 nan 8.380 nan 0.000 0.547 670 S N -0.188 115.487 115.700 -0.041 0.000 2.558 670 S HA 0.019 4.513 4.470 0.040 0.000 0.288 670 S C 1.458 176.043 174.600 -0.026 0.000 1.318 670 S CA 0.004 58.189 58.200 -0.025 0.000 1.056 670 S CB 0.792 63.986 63.200 -0.009 0.000 0.853 670 S HN 0.251 nan 8.310 nan 0.000 0.505 671 E N 2.604 122.786 120.200 -0.031 0.000 2.204 671 E HA -0.127 4.246 4.350 0.040 0.000 0.194 671 E C 1.615 178.194 176.600 -0.035 0.000 0.989 671 E CA 0.638 57.016 56.400 -0.037 0.000 0.824 671 E CB -0.122 29.556 29.700 -0.037 0.000 0.756 671 E HN 0.549 nan 8.360 nan 0.000 0.477 672 L N 0.921 122.132 121.223 -0.021 0.000 2.046 672 L HA -0.143 4.221 4.340 0.040 0.000 0.208 672 L C 2.300 179.220 176.870 0.082 0.000 1.077 672 L CA 1.756 56.617 54.840 0.034 0.000 0.747 672 L CB -0.655 41.393 42.059 -0.018 0.000 0.896 672 L HN 0.033 nan 8.230 nan 0.000 0.432 673 A N -1.187 121.658 122.820 0.041 0.000 1.933 673 A HA -0.197 4.147 4.320 0.040 0.000 0.218 673 A C 2.210 179.805 177.584 0.018 0.000 1.175 673 A CA 1.782 53.849 52.037 0.049 0.000 0.628 673 A CB -0.826 18.187 19.000 0.022 0.000 0.814 673 A HN 0.381 nan 8.150 nan 0.000 0.444 674 L N -1.158 120.052 121.223 -0.022 0.000 2.027 674 L HA -0.100 4.264 4.340 0.040 0.000 0.206 674 L C 2.398 179.204 176.870 -0.106 0.000 1.074 674 L CA 2.639 57.449 54.840 -0.051 0.000 0.745 674 L CB -0.555 41.472 42.059 -0.054 0.000 0.898 674 L HN 0.440 nan 8.230 nan 0.000 0.433 675 M N -1.257 118.240 119.600 -0.172 0.000 2.213 675 M HA -0.198 4.306 4.480 0.040 0.000 0.263 675 M C 1.127 177.084 176.300 -0.573 0.000 1.062 675 M CA 1.767 56.839 55.300 -0.380 0.000 1.105 675 M CB -0.538 31.761 32.600 -0.502 0.000 1.385 675 M HN 0.324 nan 8.290 nan 0.000 0.417 676 Y N -0.056 120.196 120.300 -0.079 0.000 2.625 676 Y HA 0.316 4.891 4.550 0.041 0.000 0.285 676 Y C 0.617 176.466 175.900 -0.085 0.000 1.168 676 Y CA -0.266 57.749 58.100 -0.142 0.000 1.250 676 Y CB -0.595 37.760 38.460 -0.176 0.000 1.130 676 Y HN 0.389 nan 8.280 nan 0.000 0.526 677 N N 1.818 120.524 118.700 0.010 0.000 2.727 677 N HA -0.287 4.477 4.740 0.040 0.000 0.249 677 N C -0.824 174.717 175.510 0.051 0.000 1.048 677 N CA 0.547 53.608 53.050 0.018 0.000 0.714 677 N CB -0.591 37.903 38.487 0.011 0.000 0.959 677 N HN 0.490 nan 8.380 nan 0.000 0.544 678 D N -1.341 119.099 120.400 0.068 0.000 3.070 678 D HA -0.197 4.467 4.640 0.040 0.000 0.220 678 D C -0.644 175.714 176.300 0.095 0.000 1.176 678 D CA 1.488 55.532 54.000 0.073 0.000 0.924 678 D CB -1.081 39.745 40.800 0.045 0.000 1.124 678 D HN 0.728 nan 8.370 nan 0.000 0.411 679 E N 0.318 120.596 120.200 0.130 0.000 2.109 679 E HA 0.448 4.822 4.350 0.040 0.000 0.278 679 E C -0.152 176.582 176.600 0.224 0.000 0.954 679 E CA -0.470 56.020 56.400 0.151 0.000 0.779 679 E CB 1.190 30.980 29.700 0.151 0.000 1.093 679 E HN 0.021 nan 8.360 nan 0.000 0.401 680 S N 2.318 118.104 115.700 0.143 0.000 3.716 680 S HA -0.238 4.256 4.470 0.040 0.000 0.846 680 S C 1.238 175.912 174.600 0.123 0.000 1.122 680 S CA 0.249 58.502 58.200 0.088 0.000 1.110 680 S CB -0.568 62.615 63.200 -0.029 0.000 1.363 680 S HN 0.766 nan 8.310 nan 0.000 0.313 681 L N 1.612 122.773 121.223 -0.103 0.000 2.759 681 L HA -0.432 3.932 4.340 0.040 0.000 0.206 681 L C 2.329 178.871 176.870 -0.546 0.000 1.130 681 L CA 2.467 57.104 54.840 -0.338 0.000 0.835 681 L CB -0.782 41.109 42.059 -0.281 0.000 0.948 681 L HN 0.754 nan 8.230 nan 0.000 0.440 682 E N -1.374 118.707 120.200 -0.199 0.000 2.110 682 E HA -0.166 4.208 4.350 0.040 0.000 0.193 682 E C 2.011 178.505 176.600 -0.177 0.000 0.988 682 E CA 1.233 57.593 56.400 -0.066 0.000 0.804 682 E CB -0.224 29.449 29.700 -0.046 0.000 0.745 682 E HN 0.569 nan 8.360 nan 0.000 0.458 683 H N -1.066 117.857 119.070 -0.245 0.000 2.389 683 H HA -0.086 4.495 4.556 0.041 0.000 0.299 683 H C 2.015 177.192 175.328 -0.252 0.000 1.081 683 H CA 1.666 57.467 56.048 -0.411 0.000 1.345 683 H CB -0.079 28.941 29.762 -1.238 0.000 1.393 683 H HN 0.297 nan 8.280 nan 0.000 0.520 684 H N 0.451 119.388 119.070 -0.222 0.000 2.357 684 H HA -0.099 4.481 4.556 0.040 0.000 0.301 684 H C 2.100 177.378 175.328 -0.083 0.000 1.082 684 H CA 1.557 57.521 56.048 -0.140 0.000 1.342 684 H CB 0.012 29.652 29.762 -0.202 0.000 1.389 684 H HN 0.312 nan 8.280 nan 0.000 0.511 685 H N -1.022 118.012 119.070 -0.061 0.000 2.353 685 H HA -0.140 4.440 4.556 0.041 0.000 0.300 685 H C 2.051 177.362 175.328 -0.029 0.000 1.090 685 H CA 1.387 57.375 56.048 -0.100 0.000 1.327 685 H CB -0.875 28.891 29.762 0.008 0.000 1.383 685 H HN 0.410 nan 8.280 nan 0.000 0.508 686 F N 2.062 122.014 119.950 0.003 0.000 2.146 686 F HA -0.140 4.411 4.527 0.039 0.000 0.298 686 F C 2.161 177.954 175.800 -0.011 0.000 1.096 686 F CA 1.571 59.569 58.000 -0.002 0.000 1.275 686 F CB -0.384 38.597 39.000 -0.030 0.000 1.008 686 F HN 0.052 nan 8.300 nan 0.000 0.480 687 D N -0.551 119.757 120.400 -0.153 0.000 2.104 687 D HA -0.206 4.458 4.640 0.040 0.000 0.194 687 D C 2.070 178.229 176.300 -0.235 0.000 0.994 687 D CA 1.475 55.349 54.000 -0.210 0.000 0.830 687 D CB -0.100 40.684 40.800 -0.026 0.000 0.959 687 D HN 0.258 nan 8.370 nan 0.000 0.452 688 Q N -0.171 119.474 119.800 -0.259 0.000 2.119 688 Q HA -0.115 4.249 4.340 0.040 0.000 0.201 688 Q C 2.489 178.402 176.000 -0.144 0.000 0.972 688 Q CA 0.833 56.501 55.803 -0.226 0.000 0.847 688 Q CB -1.020 27.536 28.738 -0.303 0.000 0.903 688 Q HN 0.472 nan 8.270 nan 0.000 0.433 689 C N 0.582 119.815 119.300 -0.112 0.000 2.432 689 C HA -0.106 4.378 4.460 0.040 0.000 0.277 689 C C 2.751 177.722 174.990 -0.032 0.000 1.249 689 C CA 0.504 59.517 59.018 -0.008 0.000 1.725 689 C CB -1.101 26.691 27.740 0.086 0.000 2.028 689 C HN 0.461 nan 8.230 nan 0.000 0.477 690 L N 0.520 121.612 121.223 -0.218 0.000 2.017 690 L HA -0.174 4.190 4.340 0.040 0.000 0.208 690 L C 2.871 179.704 176.870 -0.063 0.000 1.073 690 L CA 1.936 56.667 54.840 -0.182 0.000 0.745 690 L CB -0.831 41.015 42.059 -0.355 0.000 0.894 690 L HN 0.455 nan 8.230 nan 0.000 0.432 691 M N 0.355 119.905 119.600 -0.084 0.000 2.082 691 M HA -0.251 4.253 4.480 0.040 0.000 0.258 691 M C 2.238 178.538 176.300 -0.000 0.000 1.069 691 M CA 2.111 57.386 55.300 -0.042 0.000 1.102 691 M CB -0.492 32.071 32.600 -0.061 0.000 1.336 691 M HN 0.197 nan 8.290 nan 0.000 0.404 692 I N -0.031 120.548 120.570 0.014 0.000 2.286 692 I HA -0.303 3.891 4.170 0.040 0.000 0.245 692 I C 2.304 178.541 176.117 0.200 0.000 1.104 692 I CA 0.756 62.092 61.300 0.060 0.000 1.397 692 I CB -0.409 37.580 38.000 -0.017 0.000 1.072 692 I HN 0.282 nan 8.210 nan 0.000 0.417 693 L N 0.669 122.036 121.223 0.241 0.000 2.191 693 L HA -0.196 4.168 4.340 0.040 0.000 0.212 693 L C 1.822 178.773 176.870 0.135 0.000 1.103 693 L CA 1.126 56.105 54.840 0.232 0.000 0.769 693 L CB -0.495 41.669 42.059 0.176 0.000 0.908 693 L HN 0.367 nan 8.230 nan 0.000 0.438 694 N N -0.681 118.075 118.700 0.093 0.000 2.299 694 N HA 0.001 4.765 4.740 0.040 0.000 0.187 694 N C 0.607 176.142 175.510 0.041 0.000 1.099 694 N CA 0.265 53.349 53.050 0.057 0.000 0.867 694 N CB 0.245 38.756 38.487 0.039 0.000 0.974 694 N HN 0.234 nan 8.380 nan 0.000 0.477 695 S N 2.358 118.088 115.700 0.051 0.000 2.549 695 S HA 0.203 4.697 4.470 0.040 0.000 0.283 695 S C -2.469 172.151 174.600 0.032 0.000 1.320 695 S CA -1.157 57.062 58.200 0.032 0.000 1.058 695 S CB 0.830 64.046 63.200 0.025 0.000 0.882 695 S HN 0.049 nan 8.310 nan 0.000 0.498 696 P HA 0.157 nan 4.420 nan 0.000 0.262 696 P C 1.127 178.435 177.300 0.014 0.000 1.182 696 P CA 1.208 64.314 63.100 0.010 0.000 0.761 696 P CB 0.165 31.867 31.700 0.002 0.000 0.795 697 G N 3.677 112.485 108.800 0.014 0.000 2.205 697 G HA2 -0.282 3.702 3.960 0.040 0.000 0.261 697 G HA3 -0.282 3.702 3.960 0.040 0.000 0.261 697 G C 0.617 175.537 174.900 0.034 0.000 0.980 697 G CA 0.325 45.434 45.100 0.014 0.000 0.632 697 G HN 0.554 nan 8.290 nan 0.000 0.533 698 N N 0.066 118.804 118.700 0.063 0.000 2.177 698 N HA 0.226 4.990 4.740 0.040 0.000 0.218 698 N C 0.553 176.141 175.510 0.130 0.000 1.182 698 N CA -0.056 53.080 53.050 0.143 0.000 0.882 698 N CB 0.515 39.121 38.487 0.198 0.000 1.052 698 N HN 0.514 nan 8.380 nan 0.000 0.519 699 Q N 1.401 121.229 119.800 0.046 0.000 2.815 699 Q HA 0.144 4.508 4.340 0.040 0.000 0.235 699 Q C 1.021 176.984 176.000 -0.062 0.000 1.354 699 Q CA -0.046 55.759 55.803 0.003 0.000 0.953 699 Q CB -0.321 28.417 28.738 -0.000 0.000 1.613 699 Q HN 0.595 nan 8.270 nan 0.000 0.572 700 I N -2.428 118.035 120.570 -0.177 0.000 3.083 700 I HA -0.139 4.055 4.170 0.040 0.000 0.273 700 I C 0.820 176.844 176.117 -0.156 0.000 1.297 700 I CA 0.990 62.142 61.300 -0.247 0.000 1.452 700 I CB -0.009 37.659 38.000 -0.554 0.000 1.078 700 I HN 0.397 nan 8.210 nan 0.000 0.484 701 L N 1.038 122.210 121.223 -0.085 0.000 2.728 701 L HA 0.177 4.541 4.340 0.040 0.000 0.238 701 L C 2.268 179.165 176.870 0.046 0.000 1.143 701 L CA 0.310 55.158 54.840 0.013 0.000 0.937 701 L CB 0.069 42.204 42.059 0.127 0.000 1.225 701 L HN 0.332 nan 8.230 nan 0.000 0.507 702 S N -0.527 115.166 115.700 -0.010 0.000 2.474 702 S HA -0.090 4.404 4.470 0.040 0.000 0.235 702 S C 1.787 176.378 174.600 -0.015 0.000 0.997 702 S CA 0.993 59.165 58.200 -0.046 0.000 0.949 702 S CB -0.341 62.834 63.200 -0.042 0.000 0.766 702 S HN 0.427 nan 8.310 nan 0.000 0.517 703 G N 0.461 109.283 108.800 0.037 0.000 2.985 703 G HA2 0.360 4.344 3.960 0.040 0.000 0.209 703 G HA3 0.360 4.344 3.960 0.040 0.000 0.209 703 G C 0.195 175.169 174.900 0.124 0.000 1.165 703 G CA -0.302 44.843 45.100 0.075 0.000 0.776 703 G HN 0.379 nan 8.290 nan 0.000 0.541 704 L N 1.809 123.111 121.223 0.132 0.000 2.436 704 L HA 0.344 4.708 4.340 0.040 0.000 0.265 704 L C 1.231 178.176 176.870 0.124 0.000 1.168 704 L CA -0.244 54.702 54.840 0.178 0.000 0.815 704 L CB 1.443 43.609 42.059 0.178 0.000 1.109 704 L HN 0.152 nan 8.230 nan 0.000 0.462 705 S N 1.747 117.528 115.700 0.135 0.000 2.608 705 S HA 0.243 4.737 4.470 0.040 0.000 0.261 705 S C 1.411 176.076 174.600 0.108 0.000 1.314 705 S CA -0.483 57.774 58.200 0.094 0.000 0.992 705 S CB 0.273 63.527 63.200 0.090 0.000 0.935 705 S HN 0.474 nan 8.310 nan 0.000 0.564 706 I N 0.824 121.440 120.570 0.077 0.000 2.163 706 I HA -0.175 4.019 4.170 0.040 0.000 0.243 706 I C 2.602 178.799 176.117 0.134 0.000 1.085 706 I CA 1.549 62.905 61.300 0.094 0.000 1.347 706 I CB -0.438 37.597 38.000 0.058 0.000 1.044 706 I HN 0.669 nan 8.210 nan 0.000 0.408 707 E N 0.669 120.930 120.200 0.101 0.000 2.106 707 E HA -0.185 4.189 4.350 0.040 0.000 0.192 707 E C 2.049 178.706 176.600 0.094 0.000 0.984 707 E CA 1.040 57.494 56.400 0.089 0.000 0.806 707 E CB -0.195 29.545 29.700 0.067 0.000 0.750 707 E HN 0.562 nan 8.360 nan 0.000 0.458 708 E N -0.184 120.084 120.200 0.112 0.000 2.106 708 E HA -0.171 4.203 4.350 0.040 0.000 0.192 708 E C 1.931 178.581 176.600 0.083 0.000 0.984 708 E CA 0.565 57.027 56.400 0.102 0.000 0.806 708 E CB -0.168 29.621 29.700 0.149 0.000 0.750 708 E HN 0.230 nan 8.360 nan 0.000 0.458 709 Y N 2.124 122.428 120.300 0.007 0.000 2.145 709 Y HA -0.236 4.338 4.550 0.040 0.000 0.286 709 Y C 2.350 178.253 175.900 0.006 0.000 1.145 709 Y CA 1.893 59.988 58.100 -0.009 0.000 1.148 709 Y CB -0.027 38.434 38.460 0.002 0.000 0.981 709 Y HN -0.189 nan 8.280 nan 0.000 0.507 710 K N -0.752 119.691 120.400 0.073 0.000 2.032 710 K HA -0.188 4.156 4.320 0.040 0.000 0.209 710 K C 1.945 178.510 176.600 -0.057 0.000 1.048 710 K CA 2.180 58.468 56.287 0.003 0.000 0.927 710 K CB -0.435 32.109 32.500 0.073 0.000 0.712 710 K HN 0.313 nan 8.250 nan 0.000 0.441 711 T N 0.495 115.034 114.554 -0.026 0.000 2.720 711 T HA -0.120 4.254 4.350 0.040 0.000 0.268 711 T C 1.794 176.450 174.700 -0.073 0.000 1.037 711 T CA 1.978 64.059 62.100 -0.031 0.000 1.144 711 T CB -0.439 68.428 68.868 -0.002 0.000 0.864 711 T HN 0.406 nan 8.240 nan 0.000 0.444 712 T N 2.354 116.837 114.554 -0.118 0.000 2.708 712 T HA 0.061 4.435 4.350 0.040 0.000 0.266 712 T C 1.984 176.587 174.700 -0.161 0.000 1.037 712 T CA 0.785 62.793 62.100 -0.153 0.000 1.146 712 T CB -0.434 68.309 68.868 -0.209 0.000 0.865 712 T HN 0.227 nan 8.240 nan 0.000 0.435 713 L N 0.695 121.771 121.223 -0.245 0.000 2.083 713 L HA -0.104 4.260 4.340 0.040 0.000 0.209 713 L C 2.719 179.562 176.870 -0.045 0.000 1.083 713 L CA 1.342 56.092 54.840 -0.151 0.000 0.752 713 L CB -0.414 41.499 42.059 -0.245 0.000 0.899 713 L HN 0.265 nan 8.230 nan 0.000 0.433 714 K N 0.803 121.159 120.400 -0.072 0.000 2.097 714 K HA -0.168 4.176 4.320 0.040 0.000 0.205 714 K C 2.019 178.563 176.600 -0.095 0.000 1.050 714 K CA 1.277 57.522 56.287 -0.070 0.000 0.938 714 K CB -0.021 32.451 32.500 -0.047 0.000 0.718 714 K HN 0.249 nan 8.250 nan 0.000 0.442 715 I N 0.844 121.367 120.570 -0.078 0.000 2.315 715 I HA -0.243 3.951 4.170 0.040 0.000 0.248 715 I C 2.187 178.255 176.117 -0.082 0.000 1.117 715 I CA 0.910 62.164 61.300 -0.076 0.000 1.404 715 I CB -0.163 37.803 38.000 -0.058 0.000 1.071 715 I HN 0.164 nan 8.210 nan 0.000 0.419 716 I N 0.876 121.414 120.570 -0.054 0.000 2.179 716 I HA -0.318 3.876 4.170 0.040 0.000 0.242 716 I C 2.684 178.751 176.117 -0.084 0.000 1.088 716 I CA 1.466 62.767 61.300 0.002 0.000 1.357 716 I CB -0.365 37.704 38.000 0.115 0.000 1.051 716 I HN 0.205 nan 8.210 nan 0.000 0.409 717 K N 0.903 121.129 120.400 -0.290 0.000 2.026 717 K HA -0.247 4.097 4.320 0.040 0.000 0.208 717 K C 2.145 178.468 176.600 -0.463 0.000 1.048 717 K CA 1.660 57.442 56.287 -0.842 0.000 0.929 717 K CB -0.047 31.749 32.500 -1.173 0.000 0.713 717 K HN 0.339 nan 8.250 nan 0.000 0.439 718 Q N -0.265 119.365 119.800 -0.283 0.000 2.124 718 Q HA -0.119 4.245 4.340 0.040 0.000 0.202 718 Q C 2.074 177.978 176.000 -0.160 0.000 0.977 718 Q CA 1.532 57.216 55.803 -0.197 0.000 0.850 718 Q CB -0.125 28.528 28.738 -0.140 0.000 0.901 718 Q HN 0.424 nan 8.270 nan 0.000 0.429 719 A N 0.699 123.439 122.820 -0.133 0.000 1.898 719 A HA -0.153 4.191 4.320 0.040 0.000 0.216 719 A C 2.015 179.552 177.584 -0.078 0.000 1.181 719 A CA 1.069 53.042 52.037 -0.105 0.000 0.620 719 A CB -0.511 18.442 19.000 -0.078 0.000 0.819 719 A HN 0.301 nan 8.150 nan 0.000 0.442 720 I N -0.340 120.198 120.570 -0.053 0.000 2.286 720 I HA -0.210 3.984 4.170 0.040 0.000 0.245 720 I C 2.260 178.367 176.117 -0.016 0.000 1.104 720 I CA 0.947 62.265 61.300 0.030 0.000 1.397 720 I CB -0.311 37.756 38.000 0.111 0.000 1.072 720 I HN 0.276 nan 8.210 nan 0.000 0.417 721 L N 0.653 121.794 121.223 -0.136 0.000 2.131 721 L HA -0.178 4.186 4.340 0.040 0.000 0.210 721 L C 2.809 179.630 176.870 -0.083 0.000 1.092 721 L CA 1.087 55.828 54.840 -0.166 0.000 0.759 721 L CB -0.748 41.152 42.059 -0.265 0.000 0.903 721 L HN 0.239 nan 8.230 nan 0.000 0.435 722 A N 0.240 123.011 122.820 -0.082 0.000 2.076 722 A HA -0.199 4.145 4.320 0.040 0.000 0.220 722 A C 2.284 179.855 177.584 -0.022 0.000 1.160 722 A CA 1.997 53.995 52.037 -0.064 0.000 0.653 722 A CB -0.855 18.081 19.000 -0.106 0.000 0.801 722 A HN 0.538 nan 8.150 nan 0.000 0.455 723 T N -2.163 112.394 114.554 0.005 0.000 3.160 723 T HA 0.005 4.379 4.350 0.040 0.000 0.257 723 T C 0.427 175.205 174.700 0.129 0.000 1.147 723 T CA 0.506 62.645 62.100 0.064 0.000 1.064 723 T CB -0.439 68.518 68.868 0.148 0.000 0.949 723 T HN 0.343 nan 8.240 nan 0.000 0.526 724 D N 1.089 121.548 120.400 0.098 0.000 2.338 724 D HA 0.093 4.757 4.640 0.040 0.000 0.255 724 D C 1.030 177.410 176.300 0.133 0.000 1.237 724 D CA -0.727 53.342 54.000 0.115 0.000 0.883 724 D CB 0.831 41.670 40.800 0.065 0.000 1.087 724 D HN 0.068 nan 8.370 nan 0.000 0.485 725 L N 4.751 126.077 121.223 0.173 0.000 2.189 725 L HA -0.132 4.231 4.340 0.040 0.000 0.214 725 L C 2.096 179.092 176.870 0.210 0.000 1.097 725 L CA 2.020 56.993 54.840 0.222 0.000 0.764 725 L CB -0.412 41.795 42.059 0.246 0.000 0.900 725 L HN 0.577 nan 8.230 nan 0.000 0.436 726 A N -0.825 122.081 122.820 0.143 0.000 1.933 726 A HA -0.159 4.184 4.320 0.040 0.000 0.218 726 A C 2.188 179.810 177.584 0.063 0.000 1.175 726 A CA 1.843 53.938 52.037 0.097 0.000 0.628 726 A CB -0.690 18.358 19.000 0.081 0.000 0.814 726 A HN 0.478 nan 8.150 nan 0.000 0.444 727 L N -2.102 119.160 121.223 0.065 0.000 2.240 727 L HA -0.113 4.251 4.340 0.040 0.000 0.211 727 L C 2.542 179.423 176.870 0.018 0.000 1.106 727 L CA 1.407 56.262 54.840 0.026 0.000 0.793 727 L CB -0.613 41.453 42.059 0.012 0.000 0.927 727 L HN 0.664 nan 8.230 nan 0.000 0.446 728 Y N 0.983 121.254 120.300 -0.048 0.000 2.163 728 Y HA -0.201 4.374 4.550 0.042 0.000 0.288 728 Y C 2.408 178.257 175.900 -0.086 0.000 1.136 728 Y CA 1.504 59.553 58.100 -0.085 0.000 1.147 728 Y CB -0.065 38.357 38.460 -0.063 0.000 0.987 728 Y HN -0.030 nan 8.280 nan 0.000 0.509 729 I N 0.822 121.233 120.570 -0.266 0.000 2.286 729 I HA -0.279 3.915 4.170 0.040 0.000 0.248 729 I C 2.539 178.506 176.117 -0.249 0.000 1.115 729 I CA 1.723 62.825 61.300 -0.329 0.000 1.392 729 I CB -0.398 37.557 38.000 -0.076 0.000 1.065 729 I HN 0.242 nan 8.210 nan 0.000 0.418 730 K N 1.195 121.507 120.400 -0.148 0.000 2.103 730 K HA -0.096 4.248 4.320 0.040 0.000 0.204 730 K C 2.098 178.620 176.600 -0.129 0.000 1.052 730 K CA 1.202 57.427 56.287 -0.103 0.000 0.945 730 K CB 0.130 32.602 32.500 -0.047 0.000 0.722 730 K HN 0.238 nan 8.250 nan 0.000 0.443 731 R N -0.167 120.231 120.500 -0.170 0.000 2.282 731 R HA 0.070 4.434 4.340 0.040 0.000 0.195 731 R C 2.146 178.292 176.300 -0.256 0.000 0.909 731 R CA 0.253 56.258 56.100 -0.158 0.000 1.039 731 R CB 0.179 30.410 30.300 -0.114 0.000 1.015 731 R HN 0.242 nan 8.270 nan 0.000 0.513 732 R N 0.470 120.690 120.500 -0.467 0.000 2.152 732 R HA -0.023 4.340 4.340 0.040 0.000 0.232 732 R C 1.927 177.757 176.300 -0.785 0.000 1.117 732 R CA 1.585 57.224 56.100 -0.768 0.000 0.981 732 R CB -0.691 28.885 30.300 -1.207 0.000 0.870 732 R HN 0.108 nan 8.270 nan 0.000 0.451 733 G N 1.538 110.089 108.800 -0.414 0.000 2.446 733 G HA2 -0.368 3.616 3.960 0.040 0.000 0.217 733 G HA3 -0.368 3.616 3.960 0.040 0.000 0.217 733 G C 1.348 176.190 174.900 -0.097 0.000 1.168 733 G CA 0.931 45.917 45.100 -0.190 0.000 0.771 733 G HN 0.593 nan 8.290 nan 0.000 0.551 734 E N -0.646 119.514 120.200 -0.067 0.000 2.077 734 E HA -0.162 4.212 4.350 0.040 0.000 0.193 734 E C 2.106 178.761 176.600 0.091 0.000 0.989 734 E CA 0.858 57.279 56.400 0.035 0.000 0.800 734 E CB -0.303 29.444 29.700 0.078 0.000 0.746 734 E HN 0.345 nan 8.360 nan 0.000 0.452 735 F N 0.748 120.609 119.950 -0.148 0.000 2.102 735 F HA -0.150 4.400 4.527 0.038 0.000 0.298 735 F C 1.778 177.572 175.800 -0.010 0.000 1.105 735 F CA 1.583 59.514 58.000 -0.115 0.000 1.239 735 F CB -0.670 38.184 39.000 -0.244 0.000 0.991 735 F HN 0.052 nan 8.300 nan 0.000 0.474 736 F N 0.373 120.220 119.950 -0.172 0.000 2.171 736 F HA -0.201 4.350 4.527 0.040 0.000 0.300 736 F C 2.612 178.274 175.800 -0.230 0.000 1.090 736 F CA 1.071 58.895 58.000 -0.294 0.000 1.293 736 F CB -0.573 38.339 39.000 -0.147 0.000 1.013 736 F HN 0.099 nan 8.300 nan 0.000 0.486 737 E N 1.199 121.438 120.200 0.064 0.000 2.072 737 E HA -0.187 4.187 4.350 0.040 0.000 0.191 737 E C 2.244 178.844 176.600 -0.001 0.000 0.985 737 E CA 0.819 57.234 56.400 0.025 0.000 0.801 737 E CB -0.118 29.604 29.700 0.037 0.000 0.750 737 E HN 0.403 nan 8.360 nan 0.000 0.452 738 L N 0.686 121.922 121.223 0.021 0.000 2.042 738 L HA -0.223 4.141 4.340 0.040 0.000 0.210 738 L C 2.565 179.437 176.870 0.003 0.000 1.076 738 L CA 1.111 55.993 54.840 0.071 0.000 0.749 738 L CB -0.355 41.837 42.059 0.221 0.000 0.893 738 L HN 0.267 nan 8.230 nan 0.000 0.432 739 I N -0.659 119.804 120.570 -0.180 0.000 2.202 739 I HA -0.298 3.896 4.170 0.040 0.000 0.242 739 I C 2.829 178.791 176.117 -0.258 0.000 1.091 739 I CA 1.144 62.237 61.300 -0.346 0.000 1.368 739 I CB -0.294 37.281 38.000 -0.709 0.000 1.058 739 I HN 0.234 nan 8.210 nan 0.000 0.410 740 R N 1.599 121.988 120.500 -0.185 0.000 2.105 740 R HA -0.159 4.205 4.340 0.040 0.000 0.239 740 R C 1.625 177.892 176.300 -0.054 0.000 1.135 740 R CA 1.459 57.490 56.100 -0.116 0.000 0.967 740 R CB 0.040 30.293 30.300 -0.079 0.000 0.861 740 R HN 0.266 nan 8.270 nan 0.000 0.442 741 K N 0.403 120.786 120.400 -0.029 0.000 2.437 741 K HA 0.113 4.457 4.320 0.040 0.000 0.198 741 K C -0.297 176.314 176.600 0.018 0.000 1.024 741 K CA -0.037 56.249 56.287 0.000 0.000 1.148 741 K CB 0.368 32.874 32.500 0.011 0.000 0.860 741 K HN 0.226 nan 8.250 nan 0.000 0.515 742 N N 2.040 120.752 118.700 0.021 0.000 2.725 742 N HA -0.212 4.551 4.740 0.040 0.000 0.251 742 N C -0.120 175.433 175.510 0.071 0.000 1.031 742 N CA 0.928 54.015 53.050 0.061 0.000 0.720 742 N CB -1.070 37.452 38.487 0.057 0.000 0.930 742 N HN 0.522 nan 8.380 nan 0.000 0.543 743 Q N -1.228 118.624 119.800 0.087 0.000 2.214 743 Q HA 0.181 4.545 4.340 0.040 0.000 0.229 743 Q C 0.132 176.207 176.000 0.125 0.000 0.835 743 Q CA -0.407 55.447 55.803 0.085 0.000 0.953 743 Q CB 0.536 29.317 28.738 0.072 0.000 1.131 743 Q HN 0.363 nan 8.270 nan 0.000 0.501 744 F N 3.169 123.130 119.950 0.017 0.000 2.578 744 F HA 0.112 4.664 4.527 0.041 0.000 0.381 744 F C -0.086 175.741 175.800 0.045 0.000 1.069 744 F CA -0.080 57.944 58.000 0.041 0.000 1.231 744 F CB 0.334 39.345 39.000 0.019 0.000 1.086 744 F HN -0.076 nan 8.300 nan 0.000 0.564 745 N N 6.354 124.660 118.700 -0.657 0.000 2.558 745 N HA 0.193 4.957 4.740 0.040 0.000 0.285 745 N C 0.061 175.198 175.510 -0.622 0.000 1.112 745 N CA -0.542 52.201 53.050 -0.511 0.000 0.857 745 N CB 0.749 39.111 38.487 -0.209 0.000 1.376 745 N HN 0.714 nan 8.380 nan 0.000 0.526 746 L N 1.803 122.641 121.223 -0.641 0.000 2.265 746 L HA -0.057 4.307 4.340 0.040 0.000 0.215 746 L C 1.529 178.278 176.870 -0.201 0.000 1.117 746 L CA 1.105 55.699 54.840 -0.410 0.000 0.782 746 L CB -0.020 41.864 42.059 -0.293 0.000 0.914 746 L HN 0.657 nan 8.230 nan 0.000 0.441 747 E N -0.642 119.458 120.200 -0.166 0.000 2.268 747 E HA -0.153 4.221 4.350 0.040 0.000 0.195 747 E C 0.706 177.266 176.600 -0.067 0.000 0.995 747 E CA 0.156 56.502 56.400 -0.091 0.000 0.836 747 E CB 0.045 29.702 29.700 -0.073 0.000 0.763 747 E HN 0.338 nan 8.360 nan 0.000 0.491 748 D N 0.516 120.864 120.400 -0.086 0.000 2.339 748 D HA 0.008 4.672 4.640 0.040 0.000 0.256 748 D C -1.881 174.418 176.300 -0.003 0.000 1.214 748 D CA -2.051 51.930 54.000 -0.031 0.000 0.877 748 D CB 1.439 42.226 40.800 -0.021 0.000 1.111 748 D HN -0.180 nan 8.370 nan 0.000 0.478 749 P HA -0.204 nan 4.420 nan 0.000 0.216 749 P C 1.330 178.666 177.300 0.061 0.000 1.157 749 P CA 1.185 64.307 63.100 0.037 0.000 0.880 749 P CB -0.036 31.689 31.700 0.043 0.000 0.791 750 H N 0.200 119.277 119.070 0.012 0.000 2.357 750 H HA -0.081 4.500 4.556 0.041 0.000 0.301 750 H C 1.615 176.978 175.328 0.058 0.000 1.082 750 H CA 1.558 57.623 56.048 0.028 0.000 1.342 750 H CB -0.018 29.759 29.762 0.026 0.000 1.389 750 H HN 0.185 nan 8.280 nan 0.000 0.511 751 E N 0.200 120.420 120.200 0.032 0.000 2.152 751 E HA -0.141 4.232 4.350 0.040 0.000 0.192 751 E C 2.269 178.926 176.600 0.096 0.000 0.983 751 E CA 0.733 57.170 56.400 0.062 0.000 0.818 751 E CB 0.151 29.876 29.700 0.042 0.000 0.758 751 E HN 0.224 nan 8.360 nan 0.000 0.467 752 K N 1.954 122.372 120.400 0.031 0.000 2.026 752 K HA -0.210 4.134 4.320 0.040 0.000 0.208 752 K C 1.887 178.547 176.600 0.101 0.000 1.048 752 K CA 1.739 58.081 56.287 0.093 0.000 0.929 752 K CB -0.125 32.398 32.500 0.038 0.000 0.713 752 K HN 0.058 nan 8.250 nan 0.000 0.439 753 E N -0.262 119.932 120.200 -0.010 0.000 2.077 753 E HA -0.196 4.178 4.350 0.040 0.000 0.193 753 E C 1.917 178.450 176.600 -0.111 0.000 0.989 753 E CA 1.211 57.572 56.400 -0.065 0.000 0.800 753 E CB -0.194 29.447 29.700 -0.099 0.000 0.746 753 E HN 0.287 nan 8.360 nan 0.000 0.452 754 L N 0.409 121.537 121.223 -0.157 0.000 2.046 754 L HA -0.124 4.240 4.340 0.040 0.000 0.208 754 L C 2.095 178.843 176.870 -0.203 0.000 1.077 754 L CA 1.716 56.448 54.840 -0.180 0.000 0.747 754 L CB -0.787 41.191 42.059 -0.134 0.000 0.896 754 L HN 0.261 nan 8.230 nan 0.000 0.432 755 F N -0.309 119.545 119.950 -0.161 0.000 2.134 755 F HA -0.192 4.358 4.527 0.038 0.000 0.299 755 F C 2.060 177.739 175.800 -0.202 0.000 1.097 755 F CA 1.715 59.585 58.000 -0.216 0.000 1.264 755 F CB -0.387 38.717 39.000 0.173 0.000 1.001 755 F HN 0.054 nan 8.300 nan 0.000 0.479 756 L N -0.069 121.028 121.223 -0.210 0.000 2.079 756 L HA -0.216 4.148 4.340 0.040 0.000 0.210 756 L C 2.774 179.444 176.870 -0.333 0.000 1.081 756 L CA 1.134 55.803 54.840 -0.284 0.000 0.752 756 L CB -1.283 40.715 42.059 -0.101 0.000 0.896 756 L HN 0.270 nan 8.230 nan 0.000 0.433 757 A N -0.275 122.371 122.820 -0.290 0.000 1.898 757 A HA -0.187 4.157 4.320 0.040 0.000 0.216 757 A C 2.323 179.726 177.584 -0.302 0.000 1.181 757 A CA 1.421 53.308 52.037 -0.249 0.000 0.620 757 A CB -0.318 18.563 19.000 -0.197 0.000 0.819 757 A HN 0.254 nan 8.150 nan 0.000 0.442 758 M N -1.056 118.277 119.600 -0.444 0.000 2.175 758 M HA -0.073 4.431 4.480 0.040 0.000 0.264 758 M C 2.158 178.184 176.300 -0.456 0.000 1.063 758 M CA 1.123 56.150 55.300 -0.456 0.000 1.119 758 M CB -1.309 30.815 32.600 -0.793 0.000 1.377 758 M HN 0.453 nan 8.290 nan 0.000 0.415 759 L N 0.607 121.461 121.223 -0.616 0.000 2.046 759 L HA -0.143 4.221 4.340 0.040 0.000 0.208 759 L C 2.280 178.962 176.870 -0.314 0.000 1.077 759 L CA 1.668 56.205 54.840 -0.505 0.000 0.747 759 L CB -0.566 41.106 42.059 -0.643 0.000 0.896 759 L HN 0.165 nan 8.230 nan 0.000 0.432 760 M N -1.118 118.302 119.600 -0.300 0.000 2.117 760 M HA -0.171 4.333 4.480 0.040 0.000 0.262 760 M C 2.182 178.336 176.300 -0.244 0.000 1.065 760 M CA 2.030 57.180 55.300 -0.250 0.000 1.114 760 M CB -1.591 30.875 32.600 -0.223 0.000 1.361 760 M HN 0.283 nan 8.290 nan 0.000 0.408 761 T N 1.021 115.420 114.554 -0.258 0.000 2.746 761 T HA -0.049 4.325 4.350 0.040 0.000 0.267 761 T C 1.896 176.429 174.700 -0.278 0.000 1.039 761 T CA 1.555 63.480 62.100 -0.292 0.000 1.142 761 T CB -0.336 68.247 68.868 -0.474 0.000 0.866 761 T HN 0.483 nan 8.240 nan 0.000 0.444 762 A N 0.588 123.236 122.820 -0.286 0.000 1.908 762 A HA -0.149 4.195 4.320 0.040 0.000 0.218 762 A C 2.676 180.280 177.584 0.032 0.000 1.181 762 A CA 1.637 53.553 52.037 -0.201 0.000 0.627 762 A CB -1.282 17.627 19.000 -0.152 0.000 0.818 762 A HN 0.642 nan 8.150 nan 0.000 0.445 763 C N -1.100 118.172 119.300 -0.046 0.000 2.457 763 C HA -0.032 4.452 4.460 0.040 0.000 0.278 763 C C 2.449 177.423 174.990 -0.027 0.000 1.309 763 C CA 0.985 59.986 59.018 -0.028 0.000 1.735 763 C CB -1.038 26.641 27.740 -0.103 0.000 1.992 763 C HN 0.710 nan 8.230 nan 0.000 0.493 764 D N 0.833 121.190 120.400 -0.072 0.000 2.144 764 D HA -0.083 4.581 4.640 0.040 0.000 0.199 764 D C 1.681 178.124 176.300 0.238 0.000 0.984 764 D CA 1.138 55.164 54.000 0.043 0.000 0.834 764 D CB -0.182 40.621 40.800 0.004 0.000 0.955 764 D HN 0.430 nan 8.370 nan 0.000 0.465 765 L N 0.297 121.620 121.223 0.167 0.000 2.592 765 L HA 0.082 4.446 4.340 0.040 0.000 0.227 765 L C 2.155 179.189 176.870 0.273 0.000 1.127 765 L CA 0.367 55.353 54.840 0.245 0.000 0.884 765 L CB -0.193 41.971 42.059 0.175 0.000 1.065 765 L HN 0.010 nan 8.230 nan 0.000 0.457 766 S N 0.756 116.591 115.700 0.226 0.000 2.441 766 S HA -0.290 4.204 4.470 0.040 0.000 0.242 766 S C 2.124 176.792 174.600 0.113 0.000 1.018 766 S CA 1.148 59.440 58.200 0.153 0.000 0.988 766 S CB -0.305 62.958 63.200 0.105 0.000 0.778 766 S HN 0.422 nan 8.310 nan 0.000 0.498 767 A N 1.172 124.089 122.820 0.162 0.000 2.019 767 A HA 0.073 4.417 4.320 0.040 0.000 0.219 767 A C 2.025 179.678 177.584 0.115 0.000 1.164 767 A CA 1.334 53.449 52.037 0.129 0.000 0.644 767 A CB -0.735 18.353 19.000 0.147 0.000 0.805 767 A HN 0.580 nan 8.150 nan 0.000 0.449 768 I N 0.424 121.084 120.570 0.151 0.000 3.176 768 I HA -0.109 4.085 4.170 0.040 0.000 0.275 768 I C 2.146 178.303 176.117 0.067 0.000 1.298 768 I CA 1.855 63.260 61.300 0.176 0.000 1.445 768 I CB -0.043 38.111 38.000 0.256 0.000 1.075 768 I HN 0.472 nan 8.210 nan 0.000 0.482 769 T N -3.541 110.986 114.554 -0.045 0.000 3.001 769 T HA 0.176 4.550 4.350 0.040 0.000 0.251 769 T C 0.996 175.652 174.700 -0.074 0.000 1.040 769 T CA -0.407 61.588 62.100 -0.175 0.000 0.985 769 T CB 0.006 68.630 68.868 -0.408 0.000 1.011 769 T HN -0.104 nan 8.240 nan 0.000 0.509 770 K N 2.584 122.986 120.400 0.003 0.000 2.276 770 K HA 0.317 4.661 4.320 0.040 0.000 0.259 770 K C -2.621 174.006 176.600 0.045 0.000 1.001 770 K CA -2.239 54.065 56.287 0.028 0.000 0.927 770 K CB -0.139 32.382 32.500 0.036 0.000 0.969 770 K HN 0.142 nan 8.250 nan 0.000 0.490 771 P HA -0.120 nan 4.420 nan 0.000 0.266 771 P C 0.867 178.227 177.300 0.100 0.000 1.193 771 P CA 0.088 63.227 63.100 0.064 0.000 0.770 771 P CB 0.345 32.069 31.700 0.039 0.000 0.836 772 W N 5.384 126.628 121.300 -0.093 0.000 2.277 772 W HA -0.223 4.448 4.660 0.018 0.000 0.327 772 W C -1.316 175.119 176.519 -0.140 0.000 1.284 772 W CA 1.758 59.020 57.345 -0.139 0.000 1.277 772 W CB -1.839 27.522 29.460 -0.165 0.000 1.141 772 W HN 0.447 nan 8.180 nan 0.000 0.482 773 P HA -0.208 nan 4.420 nan 0.000 0.216 773 P C 1.614 178.699 177.300 -0.359 0.000 1.150 773 P CA 2.294 65.180 63.100 -0.358 0.000 0.837 773 P CB -0.330 31.270 31.700 -0.166 0.000 0.786 774 I N -1.032 119.403 120.570 -0.225 0.000 2.233 774 I HA -0.250 3.944 4.170 0.040 0.000 0.243 774 I C 2.599 178.598 176.117 -0.197 0.000 1.093 774 I CA 1.305 62.488 61.300 -0.194 0.000 1.380 774 I CB -0.631 37.313 38.000 -0.093 0.000 1.067 774 I HN -0.053 nan 8.210 nan 0.000 0.413 775 Q N 1.315 121.018 119.800 -0.162 0.000 2.084 775 Q HA -0.252 4.112 4.340 0.040 0.000 0.202 775 Q C 2.069 177.933 176.000 -0.227 0.000 0.978 775 Q CA 1.817 57.566 55.803 -0.090 0.000 0.844 775 Q CB -0.312 28.478 28.738 0.086 0.000 0.898 775 Q HN 0.466 nan 8.270 nan 0.000 0.426 776 Q N -0.225 119.208 119.800 -0.612 0.000 2.061 776 Q HA -0.198 4.166 4.340 0.040 0.000 0.204 776 Q C 2.273 178.057 176.000 -0.359 0.000 0.984 776 Q CA 1.709 57.096 55.803 -0.694 0.000 0.846 776 Q CB -0.240 27.852 28.738 -1.078 0.000 0.902 776 Q HN 0.409 nan 8.270 nan 0.000 0.421 777 R N 0.570 120.851 120.500 -0.364 0.000 2.081 777 R HA -0.127 4.237 4.340 0.040 0.000 0.235 777 R C 2.125 178.287 176.300 -0.229 0.000 1.131 777 R CA 1.240 57.153 56.100 -0.312 0.000 0.960 777 R CB -0.149 29.895 30.300 -0.427 0.000 0.856 777 R HN 0.251 nan 8.270 nan 0.000 0.436 778 I N 0.519 120.973 120.570 -0.192 0.000 2.439 778 I HA -0.160 4.034 4.170 0.040 0.000 0.251 778 I C 2.467 178.454 176.117 -0.216 0.000 1.139 778 I CA 0.947 62.158 61.300 -0.147 0.000 1.438 778 I CB -0.331 37.627 38.000 -0.069 0.000 1.085 778 I HN 0.270 nan 8.210 nan 0.000 0.427 779 A N 0.626 123.353 122.820 -0.154 0.000 1.972 779 A HA -0.207 4.137 4.320 0.040 0.000 0.219 779 A C 2.174 179.647 177.584 -0.185 0.000 1.169 779 A CA 1.516 53.464 52.037 -0.148 0.000 0.635 779 A CB -0.479 18.589 19.000 0.114 0.000 0.810 779 A HN 0.453 nan 8.150 nan 0.000 0.446 780 E N -0.159 119.954 120.200 -0.146 0.000 2.106 780 E HA -0.105 4.268 4.350 0.040 0.000 0.192 780 E C 1.882 178.376 176.600 -0.176 0.000 0.984 780 E CA 0.954 57.275 56.400 -0.131 0.000 0.806 780 E CB -0.259 29.380 29.700 -0.102 0.000 0.750 780 E HN 0.654 nan 8.360 nan 0.000 0.458 781 L N 0.547 121.654 121.223 -0.193 0.000 2.056 781 L HA -0.153 4.211 4.340 0.040 0.000 0.207 781 L C 2.495 179.178 176.870 -0.312 0.000 1.078 781 L CA 0.678 55.409 54.840 -0.180 0.000 0.749 781 L CB -0.473 41.529 42.059 -0.095 0.000 0.901 781 L HN 0.034 nan 8.230 nan 0.000 0.433 782 V N 0.336 119.940 119.914 -0.516 0.000 2.295 782 V HA -0.293 3.851 4.120 0.040 0.000 0.246 782 V C 2.802 178.547 176.094 -0.582 0.000 1.049 782 V CA 1.879 63.726 62.300 -0.755 0.000 1.024 782 V CB -0.923 30.378 31.823 -0.870 0.000 0.648 782 V HN 0.478 nan 8.190 nan 0.000 0.447 783 A N -0.368 122.165 122.820 -0.477 0.000 1.902 783 A HA -0.225 4.119 4.320 0.040 0.000 0.217 783 A C 2.398 179.583 177.584 -0.665 0.000 1.181 783 A CA 2.472 54.087 52.037 -0.703 0.000 0.623 783 A CB -0.988 17.643 19.000 -0.615 0.000 0.818 783 A HN 0.500 nan 8.150 nan 0.000 0.443 784 T N -0.535 113.828 114.554 -0.318 0.000 2.684 784 T HA -0.174 4.200 4.350 0.040 0.000 0.267 784 T C 1.877 176.514 174.700 -0.105 0.000 1.036 784 T CA 1.686 63.713 62.100 -0.121 0.000 1.148 784 T CB -0.209 68.617 68.868 -0.070 0.000 0.863 784 T HN 0.739 nan 8.240 nan 0.000 0.436 785 E N -0.200 119.880 120.200 -0.200 0.000 2.047 785 E HA -0.113 4.261 4.350 0.040 0.000 0.191 785 E C 1.819 178.358 176.600 -0.102 0.000 0.987 785 E CA 0.960 57.258 56.400 -0.170 0.000 0.799 785 E CB -0.156 29.387 29.700 -0.261 0.000 0.752 785 E HN 0.399 nan 8.360 nan 0.000 0.449 786 F N -0.016 119.825 119.950 -0.181 0.000 2.134 786 F HA -0.123 4.428 4.527 0.039 0.000 0.299 786 F C 1.997 177.818 175.800 0.034 0.000 1.097 786 F CA 0.829 58.750 58.000 -0.131 0.000 1.264 786 F CB -0.558 38.289 39.000 -0.255 0.000 1.001 786 F HN 0.127 nan 8.300 nan 0.000 0.479 787 F N 0.172 120.210 119.950 0.147 0.000 2.293 787 F HA -0.122 4.429 4.527 0.041 0.000 0.300 787 F C 2.279 178.106 175.800 0.045 0.000 1.086 787 F CA 0.950 58.993 58.000 0.072 0.000 1.375 787 F CB -1.396 37.629 39.000 0.043 0.000 1.045 787 F HN 0.052 nan 8.300 nan 0.000 0.516 788 D N -0.132 120.388 120.400 0.200 0.000 2.117 788 D HA -0.199 4.465 4.640 0.040 0.000 0.198 788 D C 2.225 178.557 176.300 0.054 0.000 0.982 788 D CA 1.127 55.186 54.000 0.099 0.000 0.828 788 D CB -0.160 40.667 40.800 0.045 0.000 0.967 788 D HN 0.343 nan 8.370 nan 0.000 0.464 789 Q N -0.376 119.449 119.800 0.042 0.000 2.084 789 Q HA -0.093 4.271 4.340 0.040 0.000 0.202 789 Q C 2.173 178.209 176.000 0.060 0.000 0.978 789 Q CA 1.756 57.522 55.803 -0.062 0.000 0.844 789 Q CB -0.493 28.221 28.738 -0.040 0.000 0.898 789 Q HN 0.357 nan 8.270 nan 0.000 0.426 790 G N 0.797 109.683 108.800 0.144 0.000 2.442 790 G HA2 -0.285 3.699 3.960 0.040 0.000 0.219 790 G HA3 -0.285 3.699 3.960 0.040 0.000 0.219 790 G C 0.982 175.949 174.900 0.111 0.000 1.141 790 G CA 1.087 46.272 45.100 0.143 0.000 0.763 790 G HN 0.405 nan 8.290 nan 0.000 0.554 791 D N 0.356 120.813 120.400 0.096 0.000 2.117 791 D HA -0.056 4.608 4.640 0.040 0.000 0.197 791 D C 2.682 179.039 176.300 0.095 0.000 0.987 791 D CA 0.508 54.553 54.000 0.075 0.000 0.829 791 D CB -0.169 40.669 40.800 0.063 0.000 0.961 791 D HN 0.168 nan 8.370 nan 0.000 0.460 792 R N 0.896 121.461 120.500 0.107 0.000 2.096 792 R HA -0.073 4.290 4.340 0.040 0.000 0.235 792 R C 2.099 178.575 176.300 0.292 0.000 1.127 792 R CA 0.727 56.936 56.100 0.181 0.000 0.968 792 R CB -0.378 29.990 30.300 0.113 0.000 0.861 792 R HN 0.455 nan 8.270 nan 0.000 0.440 793 E N 0.364 120.745 120.200 0.301 0.000 2.072 793 E HA -0.132 4.242 4.350 0.040 0.000 0.191 793 E C 2.177 178.857 176.600 0.134 0.000 0.985 793 E CA 0.800 57.356 56.400 0.260 0.000 0.801 793 E CB -0.090 29.752 29.700 0.236 0.000 0.750 793 E HN 0.295 nan 8.360 nan 0.000 0.452 794 R N 1.007 121.570 120.500 0.105 0.000 2.081 794 R HA -0.105 4.259 4.340 0.040 0.000 0.235 794 R C 2.284 178.619 176.300 0.059 0.000 1.131 794 R CA 1.301 57.440 56.100 0.064 0.000 0.960 794 R CB -0.065 30.264 30.300 0.047 0.000 0.856 794 R HN 0.052 nan 8.270 nan 0.000 0.436 795 K N 0.402 120.846 120.400 0.074 0.000 2.044 795 K HA -0.092 4.252 4.320 0.040 0.000 0.204 795 K C 1.958 178.593 176.600 0.059 0.000 1.049 795 K CA 1.266 57.591 56.287 0.062 0.000 0.945 795 K CB 0.091 32.632 32.500 0.067 0.000 0.724 795 K HN 0.251 nan 8.250 nan 0.000 0.440 796 E N 0.430 120.680 120.200 0.083 0.000 2.230 796 E HA -0.024 4.350 4.350 0.040 0.000 0.192 796 E C 1.630 178.232 176.600 0.003 0.000 0.987 796 E CA 0.653 57.083 56.400 0.049 0.000 0.841 796 E CB 0.258 30.003 29.700 0.076 0.000 0.783 796 E HN 0.203 nan 8.360 nan 0.000 0.481 797 L N -0.012 121.220 121.223 0.014 0.000 2.731 797 L HA 0.197 4.560 4.340 0.040 0.000 0.240 797 L C 0.263 177.136 176.870 0.005 0.000 1.120 797 L CA -0.288 54.545 54.840 -0.012 0.000 0.913 797 L CB 0.104 42.148 42.059 -0.024 0.000 1.213 797 L HN 0.066 nan 8.230 nan 0.000 0.515 798 N N 1.652 120.364 118.700 0.020 0.000 2.738 798 N HA -0.209 4.555 4.740 0.040 0.000 0.249 798 N C -0.533 174.987 175.510 0.016 0.000 1.047 798 N CA 0.697 53.757 53.050 0.018 0.000 0.707 798 N CB -1.006 37.486 38.487 0.009 0.000 0.937 798 N HN 0.594 nan 8.380 nan 0.000 0.545 799 I N -3.584 117.001 120.570 0.025 0.000 2.934 799 I HA 0.516 4.710 4.170 0.040 0.000 0.306 799 I C 0.060 176.194 176.117 0.028 0.000 1.110 799 I CA -1.136 60.178 61.300 0.023 0.000 1.019 799 I CB 2.031 40.045 38.000 0.023 0.000 1.227 799 I HN 0.059 nan 8.210 nan 0.000 0.434 800 E N 5.541 125.753 120.200 0.019 0.000 2.194 800 E HA 0.382 4.756 4.350 0.040 0.000 0.284 800 E C -2.264 174.349 176.600 0.022 0.000 1.035 800 E CA -1.953 54.456 56.400 0.015 0.000 0.836 800 E CB 0.863 30.566 29.700 0.005 0.000 1.070 800 E HN 0.463 nan 8.360 nan 0.000 0.401 801 P HA -0.014 nan 4.420 nan 0.000 0.272 801 P C -0.238 177.073 177.300 0.018 0.000 1.230 801 P CA -0.330 62.794 63.100 0.039 0.000 0.788 801 P CB 0.649 32.385 31.700 0.060 0.000 0.949 802 T N -1.502 113.059 114.554 0.011 0.000 2.748 802 T HA 0.025 4.399 4.350 0.040 0.000 0.304 802 T C 0.959 175.653 174.700 -0.010 0.000 1.041 802 T CA -0.216 61.879 62.100 -0.009 0.000 1.033 802 T CB 0.009 68.859 68.868 -0.029 0.000 0.995 802 T HN 0.251 nan 8.240 nan 0.000 0.536 803 D N 0.014 120.405 120.400 -0.016 0.000 2.133 803 D HA -0.107 4.557 4.640 0.040 0.000 0.195 803 D C 1.889 178.206 176.300 0.029 0.000 0.997 803 D CA 0.860 54.859 54.000 -0.001 0.000 0.840 803 D CB -0.451 40.343 40.800 -0.009 0.000 0.947 803 D HN 0.442 nan 8.370 nan 0.000 0.452 804 L N -0.317 120.869 121.223 -0.061 0.000 2.187 804 L HA -0.071 4.293 4.340 0.040 0.000 0.213 804 L C 1.760 178.587 176.870 -0.072 0.000 1.100 804 L CA 1.542 56.278 54.840 -0.174 0.000 0.765 804 L CB -0.159 41.640 42.059 -0.432 0.000 0.904 804 L HN 0.015 nan 8.230 nan 0.000 0.437 805 M N -1.472 118.152 119.600 0.040 0.000 2.405 805 M HA 0.184 4.688 4.480 0.040 0.000 0.292 805 M C -0.049 176.425 176.300 0.291 0.000 1.111 805 M CA -0.095 55.342 55.300 0.229 0.000 0.979 805 M CB 0.252 32.916 32.600 0.107 0.000 1.426 805 M HN 0.064 nan 8.290 nan 0.000 0.509 806 N N 1.562 120.358 118.700 0.159 0.000 2.609 806 N HA 0.183 4.947 4.740 0.040 0.000 0.234 806 N C 0.655 175.827 175.510 -0.563 0.000 1.001 806 N CA 0.001 52.987 53.050 -0.106 0.000 0.926 806 N CB 0.735 39.184 38.487 -0.064 0.000 1.130 806 N HN 0.203 nan 8.380 nan 0.000 0.510 807 R N 2.746 122.678 120.500 -0.947 0.000 2.117 807 R HA -0.128 4.236 4.340 0.040 0.000 0.243 807 R C 0.629 176.552 176.300 -0.628 0.000 1.143 807 R CA 1.635 56.918 56.100 -1.362 0.000 0.968 807 R CB 0.183 30.064 30.300 -0.697 0.000 0.863 807 R HN 0.603 nan 8.270 nan 0.000 0.444 808 E N -0.052 119.937 120.200 -0.352 0.000 2.333 808 E HA -0.129 4.245 4.350 0.040 0.000 0.198 808 E C 0.579 177.088 176.600 -0.153 0.000 1.007 808 E CA 0.910 57.194 56.400 -0.194 0.000 0.845 808 E CB 0.194 29.820 29.700 -0.123 0.000 0.766 808 E HN 0.287 nan 8.360 nan 0.000 0.507 809 K N 0.736 121.031 120.400 -0.175 0.000 2.861 809 K HA 0.089 4.433 4.320 0.040 0.000 0.210 809 K C 0.757 177.325 176.600 -0.053 0.000 1.112 809 K CA -0.107 56.128 56.287 -0.087 0.000 1.076 809 K CB 0.547 33.016 32.500 -0.052 0.000 0.853 809 K HN 0.030 nan 8.250 nan 0.000 0.463 810 K N 0.052 120.397 120.400 -0.093 0.000 2.360 810 K HA -0.189 4.155 4.320 0.040 0.000 0.201 810 K C 0.995 177.656 176.600 0.101 0.000 1.046 810 K CA 1.886 58.219 56.287 0.076 0.000 0.940 810 K CB -0.384 32.166 32.500 0.082 0.000 0.748 810 K HN 0.220 nan 8.250 nan 0.000 0.465 811 N N 0.852 119.582 118.700 0.050 0.000 2.519 811 N HA -0.126 4.638 4.740 0.040 0.000 0.186 811 N C 1.124 176.672 175.510 0.063 0.000 1.062 811 N CA 0.543 53.629 53.050 0.060 0.000 0.910 811 N CB 0.127 38.636 38.487 0.036 0.000 0.958 811 N HN 0.046 nan 8.380 nan 0.000 0.445 812 K N 0.434 120.866 120.400 0.053 0.000 2.459 812 K HA 0.164 4.508 4.320 0.040 0.000 0.193 812 K C 1.493 178.106 176.600 0.022 0.000 1.030 812 K CA 0.012 56.320 56.287 0.036 0.000 1.026 812 K CB -0.054 32.459 32.500 0.022 0.000 0.809 812 K HN 0.392 nan 8.250 nan 0.000 0.504 813 I N 1.628 122.222 120.570 0.040 0.000 2.118 813 I HA -0.269 3.925 4.170 0.040 0.000 0.241 813 I C -0.823 175.210 176.117 -0.140 0.000 1.070 813 I CA 1.628 62.899 61.300 -0.049 0.000 1.327 813 I CB -1.241 36.761 38.000 0.005 0.000 1.034 813 I HN 0.057 nan 8.210 nan 0.000 0.405 814 P HA -0.175 nan 4.420 nan 0.000 0.215 814 P C 1.851 179.180 177.300 0.048 0.000 1.157 814 P CA 2.156 65.357 63.100 0.168 0.000 0.868 814 P CB -0.094 31.799 31.700 0.322 0.000 0.788 815 S N -1.576 114.148 115.700 0.039 0.000 2.383 815 S HA -0.138 4.356 4.470 0.040 0.000 0.227 815 S C 1.994 176.584 174.600 -0.016 0.000 1.026 815 S CA 1.213 59.428 58.200 0.025 0.000 0.981 815 S CB -1.386 61.831 63.200 0.029 0.000 0.818 815 S HN 0.030 nan 8.310 nan 0.000 0.472 816 M N 0.783 120.347 119.600 -0.060 0.000 2.175 816 M HA -0.060 4.443 4.480 0.040 0.000 0.264 816 M C 2.681 178.920 176.300 -0.102 0.000 1.063 816 M CA 1.235 56.489 55.300 -0.077 0.000 1.119 816 M CB -0.442 32.090 32.600 -0.114 0.000 1.377 816 M HN 0.310 nan 8.290 nan 0.000 0.415 817 Q N -0.060 119.585 119.800 -0.259 0.000 2.084 817 Q HA -0.125 4.239 4.340 0.040 0.000 0.202 817 Q C 2.263 178.206 176.000 -0.094 0.000 0.978 817 Q CA 1.438 57.020 55.803 -0.369 0.000 0.844 817 Q CB -0.657 27.369 28.738 -1.186 0.000 0.898 817 Q HN 0.401 nan 8.270 nan 0.000 0.426 818 V N 0.352 120.249 119.914 -0.029 0.000 2.343 818 V HA -0.202 3.942 4.120 0.040 0.000 0.247 818 V C 2.329 178.459 176.094 0.059 0.000 1.051 818 V CA 1.964 64.303 62.300 0.064 0.000 1.036 818 V CB -1.171 30.701 31.823 0.083 0.000 0.654 818 V HN 0.450 nan 8.190 nan 0.000 0.451 819 G N -0.992 107.840 108.800 0.053 0.000 2.422 819 G HA2 -0.304 3.680 3.960 0.040 0.000 0.218 819 G HA3 -0.304 3.680 3.960 0.040 0.000 0.218 819 G C 1.544 176.504 174.900 0.100 0.000 1.146 819 G CA 0.923 46.061 45.100 0.063 0.000 0.769 819 G HN 0.489 nan 8.290 nan 0.000 0.547 820 F N 1.350 121.279 119.950 -0.034 0.000 2.146 820 F HA 0.072 4.622 4.527 0.037 0.000 0.298 820 F C 2.394 178.207 175.800 0.022 0.000 1.096 820 F CA 0.882 58.873 58.000 -0.014 0.000 1.275 820 F CB -0.149 38.817 39.000 -0.056 0.000 1.008 820 F HN 0.098 nan 8.300 nan 0.000 0.480 821 I N 0.091 120.647 120.570 -0.023 0.000 2.252 821 I HA -0.281 3.913 4.170 0.040 0.000 0.245 821 I C 2.011 178.081 176.117 -0.078 0.000 1.102 821 I CA 1.449 62.700 61.300 -0.082 0.000 1.385 821 I CB -0.537 37.501 38.000 0.064 0.000 1.064 821 I HN 0.079 nan 8.210 nan 0.000 0.414 822 D N 1.030 121.414 120.400 -0.026 0.000 2.097 822 D HA -0.118 4.546 4.640 0.040 0.000 0.197 822 D C 2.212 178.494 176.300 -0.029 0.000 0.984 822 D CA 1.673 55.662 54.000 -0.017 0.000 0.826 822 D CB -0.151 40.652 40.800 0.005 0.000 0.973 822 D HN 0.325 nan 8.370 nan 0.000 0.460 823 A N 0.058 122.863 122.820 -0.026 0.000 1.970 823 A HA -0.017 4.327 4.320 0.040 0.000 0.216 823 A C 2.018 179.602 177.584 0.000 0.000 1.170 823 A CA 0.761 52.797 52.037 -0.001 0.000 0.645 823 A CB 0.026 19.045 19.000 0.033 0.000 0.816 823 A HN 0.130 nan 8.150 nan 0.000 0.447 824 I N -1.752 118.746 120.570 -0.119 0.000 3.718 824 I HA -0.010 4.184 4.170 0.040 0.000 0.297 824 I C 1.959 177.989 176.117 -0.144 0.000 1.220 824 I CA 0.719 61.961 61.300 -0.097 0.000 1.381 824 I CB -0.766 37.031 38.000 -0.340 0.000 1.238 824 I HN 0.324 nan 8.210 nan 0.000 0.448 825 C N 0.918 120.040 119.300 -0.297 0.000 2.602 825 C HA 0.082 4.566 4.460 0.040 0.000 0.282 825 C C 2.765 177.744 174.990 -0.018 0.000 1.313 825 C CA -0.017 58.897 59.018 -0.173 0.000 1.699 825 C CB -0.867 26.808 27.740 -0.108 0.000 2.124 825 C HN 0.346 nan 8.230 nan 0.000 0.509 826 L N 0.987 122.215 121.223 0.009 0.000 2.013 826 L HA -0.298 4.066 4.340 0.040 0.000 0.212 826 L C 2.821 179.676 176.870 -0.027 0.000 1.073 826 L CA 1.816 56.676 54.840 0.033 0.000 0.753 826 L CB -0.859 41.199 42.059 -0.002 0.000 0.890 826 L HN 0.513 nan 8.230 nan 0.000 0.432 827 Q N -0.655 119.087 119.800 -0.097 0.000 2.124 827 Q HA -0.243 4.121 4.340 0.040 0.000 0.202 827 Q C 2.206 178.077 176.000 -0.214 0.000 0.977 827 Q CA 1.344 56.970 55.803 -0.296 0.000 0.850 827 Q CB -0.255 28.195 28.738 -0.480 0.000 0.901 827 Q HN 0.353 nan 8.270 nan 0.000 0.429 828 L N -0.508 120.731 121.223 0.026 0.000 2.027 828 L HA -0.166 4.198 4.340 0.040 0.000 0.206 828 L C 1.762 178.580 176.870 -0.087 0.000 1.074 828 L CA 1.805 56.694 54.840 0.081 0.000 0.745 828 L CB -0.541 41.427 42.059 -0.151 0.000 0.898 828 L HN 0.130 nan 8.230 nan 0.000 0.433 829 Y N 0.229 120.549 120.300 0.035 0.000 2.373 829 Y HA -0.097 4.485 4.550 0.053 0.000 0.293 829 Y C 2.523 178.427 175.900 0.007 0.000 1.129 829 Y CA 1.182 59.279 58.100 -0.006 0.000 1.226 829 Y CB -0.469 37.948 38.460 -0.073 0.000 1.000 829 Y HN 0.369 nan 8.280 nan 0.000 0.549 830 E N -0.300 119.956 120.200 0.093 0.000 2.072 830 E HA -0.139 4.235 4.350 0.040 0.000 0.190 830 E C 2.414 179.044 176.600 0.050 0.000 0.982 830 E CA 0.871 57.299 56.400 0.048 0.000 0.803 830 E CB -0.194 29.477 29.700 -0.049 0.000 0.755 830 E HN 0.414 nan 8.360 nan 0.000 0.453 831 A N 1.187 124.013 122.820 0.010 0.000 1.898 831 A HA -0.159 4.185 4.320 0.040 0.000 0.216 831 A C 2.147 179.850 177.584 0.198 0.000 1.181 831 A CA 0.952 53.001 52.037 0.020 0.000 0.620 831 A CB -0.502 18.562 19.000 0.105 0.000 0.819 831 A HN 0.225 nan 8.150 nan 0.000 0.442 832 L N -0.154 121.233 121.223 0.272 0.000 2.083 832 L HA -0.104 4.260 4.340 0.040 0.000 0.209 832 L C 2.372 179.399 176.870 0.262 0.000 1.083 832 L CA 2.746 57.778 54.840 0.321 0.000 0.752 832 L CB -1.006 41.203 42.059 0.250 0.000 0.899 832 L HN 0.355 nan 8.230 nan 0.000 0.433 833 T N -1.441 113.239 114.554 0.210 0.000 2.867 833 T HA -0.194 4.180 4.350 0.040 0.000 0.268 833 T C 1.821 176.615 174.700 0.157 0.000 1.057 833 T CA 1.302 63.513 62.100 0.185 0.000 1.136 833 T CB -0.461 68.530 68.868 0.204 0.000 0.874 833 T HN 0.519 nan 8.240 nan 0.000 0.466 834 H N 0.882 119.991 119.070 0.066 0.000 2.387 834 H HA -0.000 4.579 4.556 0.039 0.000 0.299 834 H C 2.088 177.440 175.328 0.040 0.000 1.090 834 H CA 1.216 57.277 56.048 0.023 0.000 1.332 834 H CB -0.258 29.478 29.762 -0.043 0.000 1.386 834 H HN 0.187 nan 8.280 nan 0.000 0.516 835 V N -0.176 119.876 119.914 0.230 0.000 2.453 835 V HA -0.079 4.065 4.120 0.040 0.000 0.247 835 V C 1.045 177.200 176.094 0.101 0.000 1.048 835 V CA 1.475 63.885 62.300 0.184 0.000 1.049 835 V CB -0.125 31.818 31.823 0.200 0.000 0.672 835 V HN 0.308 nan 8.190 nan 0.000 0.457 836 S N -1.192 114.584 115.700 0.128 0.000 2.673 836 S HA 0.230 4.724 4.470 0.040 0.000 0.256 836 S C 0.636 175.302 174.600 0.111 0.000 1.141 836 S CA -0.586 57.678 58.200 0.107 0.000 1.109 836 S CB 1.127 64.415 63.200 0.147 0.000 1.101 836 S HN 0.482 nan 8.310 nan 0.000 0.471 837 E N 2.804 123.043 120.200 0.065 0.000 2.171 837 E HA -0.213 4.161 4.350 0.040 0.000 0.197 837 E C 0.511 177.187 176.600 0.128 0.000 0.997 837 E CA 1.507 57.949 56.400 0.071 0.000 0.810 837 E CB 0.035 29.740 29.700 0.009 0.000 0.738 837 E HN 0.735 nan 8.360 nan 0.000 0.467 838 D N -0.303 120.175 120.400 0.130 0.000 2.378 838 D HA -0.103 4.561 4.640 0.040 0.000 0.222 838 D C 1.080 177.524 176.300 0.241 0.000 0.980 838 D CA 0.496 54.603 54.000 0.178 0.000 0.907 838 D CB -0.009 40.883 40.800 0.154 0.000 0.899 838 D HN 0.291 nan 8.370 nan 0.000 0.527 839 C N 0.437 119.844 119.300 0.177 0.000 2.697 839 C HA 0.056 4.540 4.460 0.040 0.000 0.267 839 C C 2.094 177.031 174.990 -0.087 0.000 1.278 839 C CA -0.874 58.163 59.018 0.032 0.000 1.708 839 C CB -1.766 26.029 27.740 0.092 0.000 1.860 839 C HN 0.266 nan 8.230 nan 0.000 0.589 840 F N 3.710 123.617 119.950 -0.072 0.000 2.115 840 F HA -0.129 4.420 4.527 0.037 0.000 0.300 840 F C -0.714 174.992 175.800 -0.158 0.000 1.092 840 F CA 1.791 59.744 58.000 -0.078 0.000 1.245 840 F CB -1.589 37.395 39.000 -0.027 0.000 0.995 840 F HN 0.168 nan 8.300 nan 0.000 0.481 841 P HA -0.220 nan 4.420 nan 0.000 0.217 841 P C 2.022 178.961 177.300 -0.602 0.000 1.148 841 P CA 1.823 64.666 63.100 -0.427 0.000 0.834 841 P CB -0.157 31.458 31.700 -0.141 0.000 0.783 842 L N -1.842 118.931 121.223 -0.750 0.000 2.027 842 L HA -0.158 4.206 4.340 0.040 0.000 0.206 842 L C 2.349 178.793 176.870 -0.710 0.000 1.074 842 L CA 1.009 55.403 54.840 -0.743 0.000 0.745 842 L CB -1.035 40.599 42.059 -0.708 0.000 0.898 842 L HN 0.022 nan 8.230 nan 0.000 0.433 843 L N 0.253 121.154 121.223 -0.538 0.000 2.046 843 L HA -0.225 4.138 4.340 0.040 0.000 0.208 843 L C 2.023 178.616 176.870 -0.462 0.000 1.077 843 L CA 1.998 56.614 54.840 -0.372 0.000 0.747 843 L CB -0.680 41.256 42.059 -0.206 0.000 0.896 843 L HN 0.198 nan 8.230 nan 0.000 0.432 844 D N -0.776 119.159 120.400 -0.774 0.000 2.104 844 D HA -0.146 4.518 4.640 0.040 0.000 0.194 844 D C 2.161 178.263 176.300 -0.330 0.000 0.994 844 D CA 1.514 55.137 54.000 -0.628 0.000 0.830 844 D CB -0.472 39.813 40.800 -0.860 0.000 0.959 844 D HN 0.433 nan 8.370 nan 0.000 0.452 845 G N -0.327 108.275 108.800 -0.331 0.000 2.422 845 G HA2 -0.281 3.702 3.960 0.040 0.000 0.218 845 G HA3 -0.281 3.702 3.960 0.040 0.000 0.218 845 G C 2.002 176.809 174.900 -0.154 0.000 1.146 845 G CA 0.975 45.955 45.100 -0.200 0.000 0.769 845 G HN 0.478 nan 8.290 nan 0.000 0.547 846 C N 0.385 119.551 119.300 -0.224 0.000 2.446 846 C HA 0.094 4.578 4.460 0.040 0.000 0.277 846 C C 3.008 177.975 174.990 -0.039 0.000 1.275 846 C CA 0.984 59.932 59.018 -0.118 0.000 1.727 846 C CB -0.850 26.798 27.740 -0.152 0.000 2.010 846 C HN 0.493 nan 8.230 nan 0.000 0.486 847 R N 0.476 120.929 120.500 -0.078 0.000 2.096 847 R HA -0.102 4.262 4.340 0.040 0.000 0.235 847 R C 2.365 178.641 176.300 -0.039 0.000 1.127 847 R CA 1.535 57.610 56.100 -0.043 0.000 0.968 847 R CB -0.235 30.032 30.300 -0.054 0.000 0.861 847 R HN 0.596 nan 8.270 nan 0.000 0.440 848 K N 0.089 120.452 120.400 -0.061 0.000 2.097 848 K HA -0.063 4.281 4.320 0.040 0.000 0.205 848 K C 1.701 178.249 176.600 -0.087 0.000 1.050 848 K CA 1.033 57.275 56.287 -0.076 0.000 0.938 848 K CB -0.051 32.406 32.500 -0.071 0.000 0.718 848 K HN 0.145 nan 8.250 nan 0.000 0.442 849 N N 0.899 119.600 118.700 0.002 0.000 2.270 849 N HA -0.124 4.640 4.740 0.040 0.000 0.181 849 N C 1.675 177.270 175.510 0.141 0.000 1.016 849 N CA 0.746 53.847 53.050 0.085 0.000 0.870 849 N CB -0.061 38.599 38.487 0.290 0.000 0.979 849 N HN 0.200 nan 8.380 nan 0.000 0.431 850 R N 0.995 121.573 120.500 0.130 0.000 2.081 850 R HA -0.089 4.275 4.340 0.040 0.000 0.235 850 R C 1.987 178.323 176.300 0.059 0.000 1.131 850 R CA 1.120 57.310 56.100 0.150 0.000 0.960 850 R CB -0.005 30.346 30.300 0.085 0.000 0.856 850 R HN 0.167 nan 8.270 nan 0.000 0.436 851 Q N 0.692 120.467 119.800 -0.043 0.000 2.084 851 Q HA -0.158 4.206 4.340 0.040 0.000 0.202 851 Q C 1.595 177.465 176.000 -0.217 0.000 0.978 851 Q CA 1.447 57.187 55.803 -0.105 0.000 0.844 851 Q CB 0.101 28.766 28.738 -0.122 0.000 0.898 851 Q HN 0.183 nan 8.270 nan 0.000 0.426 852 K N -0.380 119.768 120.400 -0.420 0.000 2.026 852 K HA -0.157 4.187 4.320 0.040 0.000 0.208 852 K C 1.975 178.207 176.600 -0.614 0.000 1.048 852 K CA 1.180 56.947 56.287 -0.866 0.000 0.929 852 K CB -0.696 30.675 32.500 -1.882 0.000 0.713 852 K HN 0.357 nan 8.250 nan 0.000 0.439 853 W N 1.618 122.773 121.300 -0.240 0.000 2.388 853 W HA -0.170 4.518 4.660 0.046 0.000 0.294 853 W C 2.591 179.094 176.519 -0.027 0.000 1.212 853 W CA 0.603 57.937 57.345 -0.019 0.000 1.271 853 W CB -0.197 29.316 29.460 0.088 0.000 1.126 853 W HN 0.198 nan 8.180 nan 0.000 0.535 854 Q N 1.017 120.916 119.800 0.164 0.000 2.119 854 Q HA -0.117 4.247 4.340 0.040 0.000 0.201 854 Q C 2.127 178.151 176.000 0.039 0.000 0.972 854 Q CA 2.244 58.102 55.803 0.092 0.000 0.847 854 Q CB -0.739 28.028 28.738 0.049 0.000 0.903 854 Q HN 0.161 nan 8.270 nan 0.000 0.433 855 A N -0.004 122.799 122.820 -0.029 0.000 1.972 855 A HA -0.096 4.248 4.320 0.040 0.000 0.219 855 A C 2.024 179.601 177.584 -0.010 0.000 1.169 855 A CA 1.345 53.351 52.037 -0.051 0.000 0.635 855 A CB -0.578 18.345 19.000 -0.128 0.000 0.810 855 A HN 0.452 nan 8.150 nan 0.000 0.446 856 L N -1.391 119.847 121.223 0.026 0.000 2.209 856 L HA -0.036 4.328 4.340 0.040 0.000 0.207 856 L C 2.956 179.893 176.870 0.113 0.000 1.094 856 L CA 0.802 55.694 54.840 0.086 0.000 0.790 856 L CB -0.434 41.724 42.059 0.165 0.000 0.932 856 L HN 0.412 nan 8.230 nan 0.000 0.447 857 A N 0.378 123.275 122.820 0.129 0.000 1.970 857 A HA -0.088 4.256 4.320 0.040 0.000 0.216 857 A C 1.214 178.838 177.584 0.066 0.000 1.170 857 A CA 0.456 52.558 52.037 0.108 0.000 0.645 857 A CB -0.345 18.725 19.000 0.116 0.000 0.816 857 A HN 0.534 nan 8.150 nan 0.000 0.447 858 E N 0.000 120.230 120.200 0.050 0.000 2.725 858 E HA 0.000 4.374 4.350 0.040 0.000 0.291 858 E CA 0.000 56.419 56.400 0.032 0.000 0.976 858 E CB 0.000 29.712 29.700 0.021 0.000 0.812 858 E HN 0.000 nan 8.360 nan 0.000 0.440